Crystallography Open Database

Information card for entry 8107142

Preview

Coordinates	8107142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O2
Calculated formula	C21 H16 N2 O2
SMILES	O1c2ccc3ccc(OC)cc3c2C(C(=C1N)C#N)c1ccccc1
Title of publication	Crystal structure of 3-amino-9-methoxy-1-phenyl-1H-benzo[f]chromene-2-carbonitrile, C21H16N2O2
Authors of publication	El-Agrody, Ahmed M.; Amr, Abd El-Galil E.; Sabry, Nermien M.; Al-Omar, Mohamed A.; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1193 - 1195
a	13.4768 ± 0.0007 Å
b	6.9225 ± 0.0003 Å
c	18.284 ± 0.0008 Å
α	90°
β	107.601 ± 0.002°
γ	90°
Cell volume	1625.92 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
283615 (current)	2023-05-09	cif/ Adding structures of 8107142 via cif-deposit CGI script.	8107142.cif