Crystallography Open Database

Information card for entry 8107431

Preview

Coordinates	8107431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 F2 N6 O9 S
Calculated formula	C30 H36 F2 N6 O9 S
Title of publication	The crystal structure of 3,4-dihydroxybenzoic acid – 3-[7-{[2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3] triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol – water (1/1/1), C30H36F2N6O9S
Authors of publication	Xia, Ying-Fan; Lu, Rong-Bin; Sun, Wei-Jie; Lin, Shu-Ting; Zhang, Jia-Rong; Jiang, Cheng-Jun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	331 - 333
a	5.2364 ± 0.0008 Å
b	10.025 ± 0.0014 Å
c	59.689 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3133.4 ± 0.8 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284820 (current)	2023-07-05	cif/ Adding structures of 8107431 via cif-deposit CGI script.	8107431.cif