Crystallography Open Database

Information card for entry 2238863

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Structure parameters

Chemical name	(3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-2-methylsulfanyl-3-nitro-1-phenyl-1,8b-dihydroindeno [1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one
Formula	C18 H14 N2 O5 S
Calculated formula	C18 H14 N2 O5 S
SMILES	[C@]12([C@](C(=C(N2c2ccccc2)SC)N(=O)=O)(C(=O)c2c1cccc2)O)O
Title of publication	(3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-2-methylsulfanyl-3-nitro-1-phenyl-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one
Authors of publication	Nagalakshmi, R. A.; Suresh, J.; Jeyachandran, V.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1770 - o1771
a	9.6625 ± 0.0003 Å
b	10.8994 ± 0.0002 Å
c	15.8154 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1665.61 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238863.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238863.cif
92165	2014-01-12	cif/ Adding structures of 2238863 via cif-deposit CGI script.	2238863.cif