Crystallography Open Database

Information card for entry 8106083

Preview

Coordinates	8106083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N3 O6
Calculated formula	C19 H27 N3 O6
SMILES	c1(cc(ccc1)C(=O)N/N=C/c1c(c(c(C(=O)OCC)[nH]1)C)C)O.CCO.O
Title of publication	Crystal structure of ethyl (E)-5-((2-(3-hydroxybenzoyl)hydrazono)methyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate – water – ethanol (1/1/1), C19H27N3O6
Authors of publication	Lv, Liangjun; Hao, Zhengli; Lin, Long; Wang, Yuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	1
Pages of publication	155 - 156
a	8.132 ± 0.007 Å
b	8.762 ± 0.007 Å
c	30.22 ± 0.03 Å
α	90°
β	97.189 ± 0.017°
γ	90°
Cell volume	2136 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
279257 (current)	2022-11-14	cif/ Adding structures of 8106083 via cif-deposit CGI script.	8106083.cif