Crystallography Open Database

Information card for entry 8106583

Preview

Coordinates	8106583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O2
Calculated formula	C21 H16 N2 O2
SMILES	O1c2ccc3cc(OC)ccc3c2C(C(=C1N)C#N)c1ccccc1
Title of publication	Crystal structure of 3-amino-8-methoxy-1-phenyl-1H-benzo[f]chromene-2-carbonitrile, C21H16N2O2
Authors of publication	Okasha, Rawda 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	3
Pages of publication	497 - 499
a	8.5971 ± 0.0003 Å
b	9.8586 ± 0.0003 Å
c	10.6199 ± 0.0004 Å
α	95.747 ± 0.002°
β	104.384 ± 0.002°
γ	101.768 ± 0.002°
Cell volume	842.69 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
280589 (current)	2023-01-25	cif/ Adding structures of 8106583 via cif-deposit CGI script.	8106583.cif