Crystallography Open Database

Information card for entry 4111006

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Structure parameters

Formula	C21 H25 N O4 S
Calculated formula	C21 H25 N O4 S
SMILES	S(=O)(=O)(N1CC2=C(C[C@]3(C(=C2C1)C)C(=O)OCCC3)C)c1ccc(cc1)C
Title of publication	Highly Enantioselective Construction of a Chiral Spirocyclic Structure by the [2 + 2 + 2] Cycloaddition of Diynes andexo-Methylene Cyclic Compounds
Authors of publication	Kyoji Tsuchikama; Yusuke Kuwata; Takanori Shibata
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13686 - 13687
a	7.536 ± 0.005 Å
b	9.322 ± 0.005 Å
c	13.574 ± 0.006 Å
α	90°
β	90.09 ± 0.02°
γ	90°
Cell volume	953.6 ± 0.9 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71075 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.	4111006.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111006.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111006.cif
60529	2012-06-15	cif/ Adding structures of 4111006 via cif-deposit CGI script.	4111006.cif