Crystallography Open Database

Information card for entry 1546673

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Structure parameters

Chemical name	3'-(4-Chlorophenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
Formula	C22 H14 Cl N O2 S
Calculated formula	C22 H14 Cl N O2 S
SMILES	c12ccccc1C(=O)[C@]1([C@@H](C(c3ccc(cc3)Cl)=NO1)c1ccccc1)S2.c12ccccc1C(=O)[C@@]1([C@H](C(c3ccc(cc3)Cl)=NO1)c1ccccc1)S2
Title of publication	3'-(4-Chlorophenyl)-4'-phenyl-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	2017
Journal volume	2
Journal issue	5
Pages of publication	x170677
a	9.2518 ± 0.0002 Å
b	10.3432 ± 0.0002 Å
c	38.5674 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3690.64 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0742
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546673.cif 1546673.hkl
199267	2017-07-25	cif/ hkl/ Adding structures of 1546673 via cif-deposit CGI script.	1546673.cif 1546673.hkl