Crystallography Open Database

Information card for entry 4114933

Preview

Coordinates	4114933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H33 N O4
Calculated formula	C25 H33 N O4
SMILES	N1(C(=O)[C@H]2C[C@@H]3CCCO[C@]23c2ccccc12)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
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	9.416 ± 0.002 Å
b	9.416 ± 0.002 Å
c	51.331 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	4551.1 ± 1.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4114933.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114933.cif
68300	2012-10-23	cif/ Adding structures of 4114933 via cif-deposit CGI script.	4114933.cif