Crystallography Open Database

Information card for entry 8105198

Preview

Coordinates	8105198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br N3 O4 S
Calculated formula	C18 H18 Br N3 O4 S
SMILES	Brc1ccc(c2csc(n2)N2C(=O)C(=C(C)N2)C(=O)/C=C(C)\O)cc1.CO
Title of publication	The crystal structure of (Z)-2-(4-(4-bromophenyl)thiazol-2-yl)-4-(3-hydroxybut-2-enoyl)-5-methyl -1,2-dihydro-3H-pyrazol-3-one – methanol (1/1), C18H18N3O4S
Authors of publication	Feng, Yunqian; Ye, Jianghai; Wang, Peng; Tai, Shuqiong; Lang, Tianqiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	2
Pages of publication	261 - 263
a	10.8839 ± 0.0014 Å
b	14.2825 ± 0.0018 Å
c	13.0717 ± 0.0016 Å
α	90°
β	108.618 ± 0.003°
γ	90°
Cell volume	1925.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275292 (current)	2022-05-10	cif/ Adding structures of 8105198 via cif-deposit CGI script.	8105198.cif