Crystallography Open Database

Information card for entry 4110546

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Structure parameters

Formula	C34 H38 N2 O3 S Si
Calculated formula	C34 H38 N2 O3 S Si
SMILES	S(=O)(=O)(N1Cc2c(c([Si](C)(C)C)c(N(Cc3ccccc3)C(=O)c3ccccc3)c(c2C1)C)C)c1ccc(cc1)C
Title of publication	Enantioselective Synthesis of Axially Chiral Anilides through Rhodium-Catalyzed [2+2+2] Cycloaddition of 1,6-Diynes with Trimethylsilylynamides
Authors of publication	Ken Tanaka; Kenzo Takeishi; Keiichi Noguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4586 - 4587
a	31.7037 ± 0.0011 Å
b	10.2735 ± 0.0004 Å
c	19.8389 ± 0.0007 Å
α	90°
β	100.942 ± 0.003°
γ	90°
Cell volume	6344.2 ± 0.4 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0449
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4110546.cif
178876	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 4/11/05.	4110546.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110546.cif
59345	2012-06-05	cif/ Adding structures of 4110546 via cif-deposit CGI script.	4110546.cif