Crystallography Open Database

Information card for entry 2238640

Preview

Coordinates	2238640.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	8-Bromo-3-(4-ethylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>- chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
Formula	C25 H21 Br N2 O2
Calculated formula	C25 H21 Br N2 O2
SMILES	Brc1cc2[C@H]3N(O[C@@H]([C@]3(COc2cc1)C#N)c1ccc(cc1)CC)c1ccccc1.Brc1cc2[C@@H]3N(O[C@H]([C@@]3(COc2cc1)C#N)c1ccc(cc1)CC)c1ccccc1
Title of publication	8-Bromo-3-(4-ethylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
Authors of publication	Kanchanadevi, J.; Anbalagan, G.; Srinivasan, J.; Bakthadoss, M.; Gunasekaran, B.; Manivannan, V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1533
a	9.8813 ± 0.0003 Å
b	9.9921 ± 0.0003 Å
c	11.1587 ± 0.0003 Å
α	94.125 ± 0.002°
β	92.196 ± 0.002°
γ	101.5 ± 0.002°
Cell volume	1075.27 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0806
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238640.cif
89582	2013-11-06	cif/ Adding structures of 2238640 via cif-deposit CGI script.	2238640.cif