Crystallography Open Database

Information card for entry 8106224

Preview

Coordinates	8106224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Br Cl N2 O5
Calculated formula	C27 H22 Br Cl N2 O5
SMILES	Brc1ccc(N(C(C2C(=O)c3c(OC=2)cccc3)C(=O)NCc2ccccc2)C(=O)/C=C/Cl)cc1.O
Title of publication	Crystal structure of (E)-N-(2-(benzylamino)-2-oxo-1-(4-oxo-4H-chromen-3-yl)ethyl)-N-(4-bromophenyl)-3-chloroacrylamide hydrate, C27H22BrClN2O5
Authors of publication	Meng, Jiang Ping; Lei, Jie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	589 - 590
a	6.8549 ± 0.0004 Å
b	13.2863 ± 0.0012 Å
c	14.369 ± 0.0013 Å
α	85.944 ± 0.007°
β	84.882 ± 0.006°
γ	89.932 ± 0.006°
Cell volume	1300.18 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1105
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
279505 (current)	2022-11-23	cif/ Adding structures of 8106224 via cif-deposit CGI script.	8106224.cif