Crystallography Open Database

Information card for entry 4110674

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Structure parameters

Formula	C23 H19 F3 N2 O2 S
Calculated formula	C23 H19 F3 N2 O2 S
SMILES	S(=O)(=O)(N[C@H](c1c[nH]c2ccccc12)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C
Title of publication	Asymmetric Friedel-Crafts Reaction of Indoles with Imines by an Organic Catalyst
Authors of publication	Yong-Qiang Wang; Jun Song; Ran Hong; Hongming Li; Li Deng
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8156 - 8157
a	18.346 ± 0.004 Å
b	8.6134 ± 0.0016 Å
c	27.741 ± 0.006 Å
α	90°
β	105.69 ± 0.003°
γ	90°
Cell volume	4220.3 ± 1.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110674.cif
178877	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06.	4110674.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110674.cif
59491	2012-06-12	cif/ Adding structures of 4110674 via cif-deposit CGI script.	4110674.cif