A good-practice guide to solving and refining molecular organic crystal structures from laboratory powder X-ray diffraction data [0.03%]
基于实验室粉晶X射线衍射数据求解和精修有机小分子晶体结构的指导原则
Elena Kabova,Margarita Mersiyanova,Kenneth Shankland et al.
Elena Kabova et al.
This article focuses on a specific real-space methodology for solving and refining molecular organic crystal structures, developed by the authors and collaborators. It outlines a practical route from polycrystalline samples to refined cryst...
Crystal structures of selected hydroxymethyl and sulfanylmethylaryl derivatives [0.03%]
某些羟甲基和硫基甲基芳族衍生物的晶体结构
Piotr Kuś,Joachim Kusz,Maria Książek
Piotr Kuś
The crystal structures of eight compounds whose common features are an aromatic ring (naphthalene or benzene) and the presence of two hydroxymethyl groups or two sulfanylmethyl groups were examined. These are the isomers 1,2-, 1,3-, 1,5- an...
The disordered structure of sparsentan: energy calculations for competing chain conformations [0.03%]
Sparsentan的无序结构：竞争链构象的能量计算
Thomas Gelbrich,Kristaps Saršüns,Doris E Braun
Thomas Gelbrich
The crystalline form of sparsentan (SST) (systematic name: 2-{4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl}-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide), C32H40N4O5S, was produced and characterize...
An energetic study of differences in crystallization of N-(furan-3-yl)benzamide and N-(thiophen-3-yl)benzamide [0.03%]
N-（呋喃-3-基）苯甲酰胺和N-（噻吩-3-基）苯甲酰胺结晶差异的能隙研究
Wayne H Pearson,Joseph J Urban,Amy H Roy MacArthur et al.
Wayne H Pearson et al.
The crystal structures of N-(furan-3-yl)benzamide, C11H9NOS, FAP, and N-(thiophen-3-yl)benzamide, C11H9NO2, TAP, were determined by single-crystal X-ray diffraction at 173 K. The molecular units in both structures consist of three planar re...
Luminescence modulation via solvent-triggered single-crystal-to-single-crystal transformation in a non-porous molecular crystal [0.03%]
溶剂触发的非多孔分子晶体固-固转变引发的发光调控
Shu Ting Yuan,Jing Yang Ma,Yu Ze Liu et al.
Shu Ting Yuan et al.
Stimuli-responsive crystalline materials have demonstrated significant potential for developing multifunctional systems. Achieving precise structural modulation in non-porous crystalline phases remains a critical challenge, particularly in ...
Synthesis and crystal structures of two cocrystals of imidazo[1,2-a]pyridine-3-carbonitrile with nitro-substituted benzoic acid and phenol [0.03%]
咪唑并[1,2-a]吡啶-3-腈与硝基苯甲酸和硝基酚的两个共晶的合成及晶体结构研究
Honghong Lan,Yanzi Sun,Shihan Sun et al.
Honghong Lan et al.
Two 1:1 cocrystals of imidazo[1,2-a]pyridine-3-carbonitrile (IPC) with 4-nitrobenzoic acid (4-NBA) and 4-nitrophenol (4-NP), namely, imidazo[1,2-a]pyridine-3-carbonitrile-4-nitrobenzoic acid (1/1), C8H5N3·C7H5NO4 or (IPC)·(4-NBA) (I), and...
Syn- and anti-rotamers of the ortho-stereoisomer [Pt{(o-BrC6F4)N(CH2)2NEt2}Cl(py)] [0.03%]
邻位立体异构体[Pt{(o-BrC6F4)N(CH2)2NEt2}Cl(py)]的顺式和反式旋转异构体
Ruchika Ojha,Alan M Bond,Peter C Junk et al.
Ruchika Ojha et al.
The crystal structure of the ortho-isomer trans-[N-(2-bromo-3,4,5,6-tetrafluorophenyl)-N',N'-diethylethane-1,2-diaminato(1-)]chloridopyridineplatinum(II), [PtBr0.1(C12H14BrF4N2)Cl0.9(C5H5N)][PtBr0.4(C12H14BrF4N2)Cl0.6(C5H5N)] or [Pt{(o-BrC6...
Ce, Gd and Yb accumulation in microalgae: an L-edge XAS study [0.03%]
微藻中掺杂Ce、Gd和Yb的积累研究：L边X射线吸收近边结构研究
Maxence Plouviez,Karla Wolmarans,Benoit Guieysse et al.
Maxence Plouviez et al.
The extraction and separation of rare earth elements (lanthanides) can be difficult due to their chemical similarities. Biological processes can have very selective activity towards different elements. We investigated the use of microalgae ...
The cleavage of indinavir sulfate: synthesis and characterization of a cis-1-amino-2-indanol salt [0.03%]
茚地那韦硫酸盐的裂解及反式-1-氨基-2-吲哚醇衍生物的研究
Tebogo M L Mokoto,Andreas Lemmerer,Yasien Sayed et al.
Tebogo M L Mokoto et al.
The HIV-1 protease inhibitor indinavir sulfate was cleaved via a one-pot reflux synthesis using 1-propanol, yielding the salt bis(2-hydroxy-2,3-dihydro-1H-inden-1-aminium) sulfate, 2C9H12NO+·SO42-. Single-crystal X-ray diffraction (SC-XRD)...
Concomitant colour polymorphs of (Z)-N-(4-fluorophenyl)-2-oxopropanehydrazonoyl chloride [0.03%]
(Z)-N-(4-氟苯基)-2-氧代丙animidoyl氯的共存颜料多形体
Lisa Müller,Richard Goddard,Petra Frohberg et al.
Lisa Müller et al.
The title compound, (Z)-N-(fluorophenyl)-2-oxopropanehydrazonoyl chloride, C9H8ClFN2O, was found to form concomitant colour polymorphs upon recrystallization from acetone. Block-shaped pale-orange crystals of form I (space group P21/n, No. ...