Crystallography Open Database

Information card for entry 2242884

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Structure parameters

Chemical name	4,5,6,7,8,8-Hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
Formula	C19 H15 Cl6 N O4
Calculated formula	C19 H15 Cl6 N O4
SMILES	Cl[C@]12[C@H]3C(=O)N(C(=O)[C@H]3[C@](Cl)(C1(Cl)Cl)C(=C2Cl)Cl)CCc1cc(OC)c(OC)cc1
Title of publication	Crystal structure of 4,5,6,7,8,8-hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione [+solvent]
Authors of publication	Manohar, R.; Harikrishna, M.; Etti, S. Harikrishna; Ramanathan, C.; Gunasekaran, K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	5
Pages of publication	562 - 564
a	29.625 ± 0.0009 Å
b	29.625 ± 0.0009 Å
c	10.2427 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8989.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
214464 (current)	2019-04-03	cif/ hkl/ Adding structures of 2242884 via cif-deposit CGI script.	2242884.cif 2242884.hkl