Crystallography Open Database

Information card for entry 2202100

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Structure parameters

Chemical name	Spiro[3,4-di(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
Formula	C29 H19 Cl2 N O3
Calculated formula	C29 H19 Cl2 N O3
SMILES	Clc1ccc(cc1)[C@@H]1C(=NO[C@@]21[C@@H](Oc1ccccc1C2=O)c1ccccc1)c1ccc(Cl)cc1.Clc1ccc(cc1)[C@H]1C(=NO[C@]21[C@H](Oc1ccccc1C2=O)c1ccccc1)c1ccc(Cl)cc1
Title of publication	Spiro[3,4-bis(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
Authors of publication	A. Jeyabharathi; M. N. Ponnuswamy; S. Manikandan; R. Raghunathan
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	2
Pages of publication	o237 - o239
a	11.2032 ± 0.001 Å
b	12.349 ± 0.002 Å
c	18.973 ± 0.005 Å
α	108.89 ± 0.01°
β	105.09 ± 0.01°
γ	91.66 ± 0.01°
Cell volume	2379.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0695
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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