Crystallography Open Database

Information card for entry 4028077

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Structure parameters

Formula	C24 H21 Cl4 N O4 S2
Calculated formula	C24 H21 Cl4 N O4 S2
SMILES	ClC1(Cl)C(=O)N(S(=O)(=O)c2ccc(cc2)C)C2=C[C@H](c3c([C@H]12)cccc3)C(Cl)(Cl)C(=O)SC(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	6.1467 ± 0.001 Å
b	23.558 ± 0.004 Å
c	9.1819 ± 0.0015 Å
α	90°
β	107.636 ± 0.002°
γ	90°
Cell volume	1267.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4028077.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.	4028077.cif
94128	2014-01-21	cif/ Adding structures of 4028077 via cif-deposit CGI script.	4028077.cif