Crystallography Open Database

Information card for entry 8105541

Preview

Coordinates	8105541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Br2 N O5
Calculated formula	C19 H21 Br2 N O5
SMILES	N1C(=C(C(C(=C1C)C(=O)OCC)c1cc(Br)c(O)c(Br)c1)C(=O)OCC)C
Title of publication	Crystal structural of diethyl 4-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, C19H21Br2NO5
Authors of publication	Zheng, Feng; Quan, Ji-Shu; Cui, Xiang-Dan; Jin, Xue-Feng; Yin, Xue-Zhe
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	59 - 60
a	8.657 ± 0.005 Å
b	17.15 ± 0.005 Å
c	13.889 ± 0.004 Å
α	90°
β	104.807 ± 0.015°
γ	90°
Cell volume	1993.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1307
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
276309 (current)	2022-06-28	cif/ Adding structures of 8105541 via cif-deposit CGI script.	8105541.cif