Crystallography Open Database

Information card for entry 8105673

Preview

Coordinates	8105673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N3 O6
Calculated formula	C23 H23 N3 O6
SMILES	N1(c2ccccc2NC=C(C1c1ccc(N(=O)=O)cc1)C(=O)OCC)/C=C/C(=O)OCC
Title of publication	Crystal structure of ethyl (E)-1-(3-ethoxy-3-oxoprop-1-en-1-yl)-2-(4-nitrophenyl)-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carboxylate, C23H23N3O6
Authors of publication	Tan, Hong-bo; Hu, Chun-sheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	439 - 440
a	11.235 ± 0.006 Å
b	11.251 ± 0.007 Å
c	17.814 ± 0.01 Å
α	90°
β	98.872 ± 0.012°
γ	90°
Cell volume	2225 ± 2 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	0.1022
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
276749 (current)	2022-07-11	cif/ Adding structures of 8105673 via cif-deposit CGI script.	8105673.cif