Crystallography Open Database

Information card for entry 1549714

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Structure parameters

Chemical name	3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
Formula	C22 H15 N O2 S
Calculated formula	C22 H15 N O2 S
SMILES	c12ccccc1C(=O)[C@@]1([C@H](C(c3ccccc3)=NO1)c1ccccc1)S2.c12ccccc1C(=O)[C@]1([C@@H](C(c3ccccc3)=NO1)c1ccccc1)S2
Title of publication	3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
Authors of publication	Bakhouch, Mohamed; El Yazidi, Mohamed; Al Houari, Ghali; Saadi, Mohamed; El Ammari, Lahcen
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	7
Pages of publication	x181019
a	9.265 ± 0.0002 Å
b	10.3523 ± 0.0002 Å
c	36.0698 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3459.6 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
209168 (current)	2018-07-20	cif/ hkl/ Adding structures of 1549714 via cif-deposit CGI script.	1549714.cif 1549714.hkl