Crystallography Open Database

Information card for entry 7116855

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Structure parameters

Formula	C25 H24 N2 O2 S3
Calculated formula	C25 H24 N2 O2 S3
SMILES	S(=O)(=O)(N1CC[C@]2([C@@H]1N(c1ccccc21)C)C1Sc2ccccc2S1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@]2([C@H]1N(c1ccccc21)C)C1Sc2ccccc2S1)c1ccc(cc1)C
Title of publication	Synthesis of pyrroloindolines and furoindolines via cascade dearomatization of indole derivatives with carbenium ion
Authors of publication	Chuan Liu; Qin Yin; Li-Xin Dai; Shu-Li You
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5971
a	11.461 ± 0.002 Å
b	12.938 ± 0.003 Å
c	15.619 ± 0.003 Å
α	90°
β	93.48 ± 0.03°
γ	90°
Cell volume	2311.8 ± 0.8 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	0.0426
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116855.cif
180282	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68.	7116855.cif
134267	2015-03-23	cif/ Adding structures of 7116855 via cif-deposit CGI script.	7116855.cif