Crystallography Open Database

Information card for entry 8106602

Preview

Coordinates	8106602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Br N2 O2
Calculated formula	C21 H15 Br N2 O2
SMILES	Brc1ccc(C2c3c(OC(=C2C#N)N)ccc2ccc(OC)cc32)cc1
Title of publication	Crystal structure of 3-amino-1-(4-bromophenyl)-9-methoxy-1H-benzo[f]chromene-2-carbonitrile, C21H15BrN2O2
Authors of publication	Mohamed, Hany M.; Amr, Abd El-Galil E.; El-Agrody, Ahmed M.; Al-Omar, Mohamed A.; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	561 - 563
a	8.6873 ± 0.0003 Å
b	9.9252 ± 0.0003 Å
c	11.0013 ± 0.0003 Å
α	77.977 ± 0.002°
β	70.989 ± 0.002°
γ	89.321 ± 0.002°
Cell volume	875.55 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
280635 (current)	2023-01-27	cif/ Adding structures of 8106602 via cif-deposit CGI script.	8106602.cif