Crystallography Open Database

Information card for entry 7217296

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Structure parameters

Formula	C36 H36 N2 O7 S2
Calculated formula	C36 H36 N2 O7 S2
SMILES	S(=O)(C)C.OC(=O)c1ccc(N2C(=O)C3(C4=C(c5ccccc5C4=O)Nc4c3cccc4)C3=C2CC(CC3=O)(C)C)cc1.CS(C)=O
Title of publication	Multicomponent, one-pot and expeditous synthesis of highly substituted new spiro[indolo-3,10´-indeno[1,2-b]quinolin]-2,4,11´-triones under micellar catalytic effect of CTAB in water
Authors of publication	Mondal, Animesh; Brown, Mike; Mukhopadhyay, Chhanda
Journal of publication	RSC Advances
Year of publication	2014
a	9.944 ± 0.0006 Å
b	11.9081 ± 0.0007 Å
c	15.8436 ± 0.001 Å
α	93.39 ± 0.002°
β	103.796 ± 0.002°
γ	110.449 ± 0.002°
Cell volume	1686.12 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1143
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.3346
Weighted residual factors for all reflections included in the refinement	0.3596
Goodness-of-fit parameter for all reflections included in the refinement	1.53
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217296.cif
180503	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72.	7217296.cif
121059	2014-08-01	cif/ Adding structures of 7217295, 7217296 via cif-deposit CGI script.	7217296.cif