Crystallography Open Database

Information card for entry 8107012

Preview

Coordinates	8107012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cl2 N O2
Calculated formula	C22 H17 Cl2 N O2
SMILES	Clc1c2c(ccc1)C1(c3cccc(Cl)c3C2CC1(OC(=O)C)C#N)CC=C
Title of publication	Crystal structure of 9-allyl-4,5-dichloro-12-cyano-9,10-dihydro-9,10-ethanoanthracen-12-yl acetate, C22H17Cl2NO2
Authors of publication	Sultan, Mujeeb A.; Karama, Usama; Almansour, Abdulrahman I.; Al-saeedi, Adel; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	801 - 803
a	8.996 ± 0.0002 Å
b	15.9202 ± 0.0004 Å
c	13.2049 ± 0.0003 Å
α	90°
β	94.369 ± 0.001°
γ	90°
Cell volume	1885.69 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282245 (current)	2023-04-04	cif/ Adding structures of 8107012 via cif-deposit CGI script.	8107012.cif