Crystallography Open Database

Information card for entry 2311420

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Structure parameters

Chemical name	1-Benzenesulfonyl-2-methyl-3-(4-nitrobenzoyl)-2,3-dihydro-1<i>H</i>-indole
Formula	C22 H16 N2 O5 S
Calculated formula	C22 H16 N2 O5 S
SMILES	c1ccccc1S(=O)(=O)n1c2ccccc2c(c1C)C(=O)c1ccc(cc1)N(=O)=O
Title of publication	Crystal structures of 1-benzene-sulfon-yl-2-methyl-3-(4-nitro-benzoyl)-2,3-di-hydro-1<i>H</i>-indole and 1-benzene-sulfon-yl-2-methyl-3-[(thio-phen-2-yl)carbon-yl]-2,3-di-hydro-1<i>H</i>-indole.
Authors of publication	Dhanalakshmi, G.; Saravanan, Velu; Mohanakrishnan, Arasambattu K.; Aravindhan, S.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1555 - 1559
a	8.1358 ± 0.0002 Å
b	23.8364 ± 0.0007 Å
c	10.5983 ± 0.0003 Å
α	90°
β	110.21 ± 0.001°
γ	90°
Cell volume	1928.77 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311420.cif
245871	2019-12-25	cif/ Adding structures of 2311420, 2311421 via cif-deposit CGI script.	2311420.cif