Crystallography Open Database

Information card for entry 4110953

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Structure parameters

Formula	C31 H43 N O3 S Si2
Calculated formula	C31 H43 N O3 S Si2
SMILES	S(=O)(=O)(N1[C@@H]([C@H](O)[C@@H]([Si](c2ccccc2)(C)C)[C@@H]1C[Si](c1ccccc1)(C)C)C(C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]([C@@H](O)[C@H]([Si](c2ccccc2)(C)C)[C@H]1C[Si](c1ccccc1)(C)C)C(C)C)c1ccc(cc1)C
Title of publication	Stereoselective Synthesis of Functionalized Pyrrolidines via a [3 + 2]-Annulation of N-Ts-α-Amino Aldehydes and 1,3-Bis(silyl)propenes
Authors of publication	Per Restorp; Andreas Fischer; Peter Somfai
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12646 - 12647
a	11.099 ± 0.002 Å
b	20.496 ± 0.004 Å
c	14.776 ± 0.003 Å
α	90°
β	103.88 ± 0.02°
γ	90°
Cell volume	3263.2 ± 1.1 Å³
Cell temperature	299 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1636
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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.	4110953.cif
178880	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 4/11/09.	4110953.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110953.cif
59998	2012-06-14	cif/ Adding structures of 4110953 via cif-deposit CGI script.	4110953.cif