Role of strong intramolecular N-H...N hydrogen bonds in determining the conformation of adenosine-receptor antagonists [0.03%]
强分子内N-H...N氢键在确定腺苷受体拮抗剂构象中的作用
Valeria Ferretti,Loretta Pretto,Mojgan Aghazadeh Tabrizi et al.
Valeria Ferretti et al.
Over the last few years many efforts have been devoted to the discovery of new adenosine antagonists which can selectively bind to one of the four adenosine receptors, called A(1), A(2A), A(2B) and A(3), in order to develop new drugs with f...
Synchrotron and neutron diffraction study of 4-methylpyridine-N-oxide at low temperature [0.03%]
低温下N-氧化-4-甲基.py的研究(同步辐射和中子衍射研究)
Françoise Damay,Adrian Carretero-Genevrier,Alain Cousson et al.
Françoise Damay et al.
The structure of 4-methylpyridine-N-oxide has been determined at 250, 100 and 10 K by combined synchrotron (C(6)H(7)NO) and neutron (C(6)D(7)NO) powder diffraction experiments. At 250 K the space group is I4(1)/amd and the tetragonal unit c...
Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis [0.03%]
小生物活性分子的分子内和分子间相互作用：实验和理论电荷密度分析的合作特征
Parthapratim Munshi,Tayur N Guru Row
Parthapratim Munshi
The topological features of the charge densities, rho(r), of three bioactive molecules, 2-thiouracil [2,3-dihydro-2-thioxopyrimidin-4(1H)-one], cytosine [4-aminopyrimidin-2(1H)-one] monohydrate and salicylic acid (2-hydroxybenzoic acid), ha...
Structures of (S)-(-)-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data [0.03%]
基于同步辐射粉末衍射数据的(S)-(-)-4-氧代-2-氮杂环丁烷甲酸和3-氮杂环丁烷甲酸晶体结构测定
Asiloé J Mora,Michela Brunelli,Andrew N Fitch et al.
Asiloé J Mora et al.
The crystal structures of the four-membered heterocycles (S)-(-)-4-oxo-2-azetidinecarboxylic acid (I) and 3-azetidinecarboxylic acid (II) were solved by direct methods using powder synchrotron X-ray diffraction data. The asymmetry of the ox...
Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O) [0.03%]
叔丁醇(C4H10O，2-甲基-2-丙醇)的六聚体形成
Pamela A McGregor,David R Allan,Simon Parsons et al.
Pamela A McGregor et al.
The crystal structure of phase II of tertiary butyl alcohol (2-methyl-2-propanol, C(4)H(10)O) has been solved using a combination of single-crystal X-ray diffraction techniques and ab initio density functional calculations. This trigonal P3...
The low-temperature phase III structure and phase transition behaviour of cyclohexanone [0.03%]
环己酮的低温相III结构及其变相行为
Richard M Ibberson
Richard M Ibberson
The crystal structure of phase III of perdeuterocyclohexanone, C(6)D(10)O, has been determined at 5 K using high-resolution neutron powder diffraction. Below its melting point of 245 K cyclohexanone forms a plastic crystal in the space grou...
Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-n-propyl-2-thiouracil and its alkyl derivatives [0.03%]
抗甲状腺药物6-正丙基-2-硫脲及其烷基衍生物的硒和硒-二碘类似物的结构表征
Constantinos D Antoniadis,Alexander J Blake,Sotiris K Hadjikakou et al.
Constantinos D Antoniadis et al.
The structures of four selenium analogues of the antithyroid drug 6-n-propyl-2-thiouracil [systematic name: 2,3-dihydro-6-n-propyl-2-thioxopyrimidin-4(1H)-one], namely 6-methyl-2-selenouracil, C(5)H(6)N(2)OSe (1), 6-ethyl-2-selenouracil, C(...
Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph [0.03%]
在Cambridge结构数据库中搜索每个独特多晶型物的最佳代表
Jacco van de Streek
Jacco van de Streek
A computer program has been written that removes suspicious crystal structures from the Cambridge Structural Database and clusters the remaining crystal structures as polymorphs or redeterminations. For every set of redeterminations, one cr...
The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate [0.03%]
二价铬磷酸盐的非可公度和可公度调制晶体结构
Lukás Palatinus,Michal Dusek,Robert Glaum et al.
Lukás Palatinus et al.
Chromium(II) diphosphate, Cr(2)P(2)O(7), has an incommensurately modulated structure at ambient conditions with a = 7.05, b = 8.41, c = 4.63 A, beta = 108.71 degrees and q = (-0.361, 0, 0.471). It undergoes a phase transition towards a comm...
Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals [0.03%]
Ca2CoSi2O7-Ca2ZnSi2O7固溶体晶体的结构及相变研究
Z H Jia,A K Schaper,W Massa et al.
Z H Jia et al.
While the incommensurability in melilites is well documented, the underlying atomic configurations and the composition-dependent phase behavior are not yet clear. We have studied the transition from the incommensurate phase to the high-temp...