Crystallography Open Database

Information card for entry 4114934

Preview

Coordinates	4114934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 N O3 Si
Calculated formula	C21 H33 N O3 Si
SMILES	O=C1Nc2c([C@@]3([C@H]1C[C@H]3CCCO[Si](C(C)(C)C)(C)C)OC)cccc2.O=C1Nc2c([C@]3([C@@H]1C[C@@H]3CCCO[Si](C(C)(C)C)(C)C)OC)cccc2
Title of publication	Highly Enantioselective Intra- and Intermolecular [2 + 2] Photocycloaddition Reactions of 2-Quinolones Mediated by a Chiral Lactam Host: Host-Guest Interactions, Product Configuration, and the Origin of the Stereoselectivity in Solution
Authors of publication	Thorsten Bach; Hermann Bergmann; Benjamin Grosch; Klaus Harms
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	7982 - 7990
a	7.665 ± 0.001 Å
b	11.644 ± 0.001 Å
c	12.606 ± 0.001 Å
α	98.57 ± 0.01°
β	105.09 ± 0.01°
γ	97.31 ± 0.01°
Cell volume	1057.8 ± 0.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178920 (current)	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 4/11/49.	4114934.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114934.cif
68301	2012-10-23	cif/ Adding structures of 4114934 via cif-deposit CGI script.	4114934.cif