Crystallography Open Database

Information card for entry 4028078

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Structure parameters

Formula	C20 H24 N2 O4 S2
Calculated formula	C20 H24 N2 O4 S2
SMILES	S(N1[C@@H]([C@@H](OC1=O)c1ccccc1)C)(=NS(=O)(=O)c1ccc(cc1)C)C(C)C
Title of publication	Enantioselective Synthesis of Dihydro-1H-benzindoles
Authors of publication	Gustavo P. Silveira; Joseph P. Marino
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3379 - 3383
a	8.5719 ± 0.0005 Å
b	14.7555 ± 0.0009 Å
c	15.693 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1984.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0257
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028078.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028078.cif
94129	2014-01-21	cif/ Adding structures of 4028078 via cif-deposit CGI script.	4028078.cif