Crystallography Open Database

Information card for entry 8106133

Preview

Coordinates	8106133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N3 O5 S
Calculated formula	C17 H23 N3 O5 S
SMILES	S(=O)(=O)(N/N=C/c1[nH]c(c(c1C)C(=O)OCC)C)c1ccc(C)cc1.O
Title of publication	Crystal Structure of ethyl (E)-2,4-dimethyl-5-((2-tosylhydrazono)methyl)-1H-pyrrole-3-carboxylate monohydrate, C17H23N3O5
Authors of publication	Lu, Zhongliang; Ren, Jingzhang; Wu, Wei-Na
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	2
Pages of publication	303 - 305
a	12.8132 ± 0.0012 Å
b	21.4531 ± 0.0019 Å
c	15.3438 ± 0.0014 Å
α	90°
β	114.308 ± 0.002°
γ	90°
Cell volume	3843.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1877
Weighted residual factors for all reflections included in the refinement	0.2297
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279353 (current)	2022-11-17	cif/ Adding structures of 8106133 via cif-deposit CGI script.	8106133.cif