Crystallography Open Database

Information card for entry 2012025

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Structure parameters

Chemical name	cis-6-Phenyl-4bH,6H,11H,13H-isoindolo[1,2-c]benz[2,4]oxazepin-13-one
Formula	C22 H17 N O2
Calculated formula	C22 H17 N O2
SMILES	N12C(=O)c3ccccc3[C@H]1O[C@H](c1ccccc1C2)c1ccccc1.N12C(=O)c3ccccc3[C@@H]1O[C@@H](c1ccccc1C2)c1ccccc1
Title of publication	<i>cis</i>-6-Phenyl-4b<i>H</i>,6<i>H</i>,11<i>H</i>,13<i>H</i>-isoindolo[1,2-<i>c</i>]benz[2,4]oxazepin-13-one
Authors of publication	Lokaj, Jan; Kettmann, Viktor; Marchalin, Stefan; Sikoraiova, Jana
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	6
Pages of publication	735 - 736
a	7.153 ± 0.003 Å
b	8.961 ± 0.004 Å
c	13.156 ± 0.007 Å
α	92.69 ± 0.05°
β	106.83 ± 0.05°
γ	96.79 ± 0.04°
Cell volume	798.6 ± 0.7 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	0.061
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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