Crystallography Open Database

Information card for entry 4113112

Preview

Coordinates	4113112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 N2 O6
Calculated formula	C25 H24 N2 O6
SMILES	N(=O)(=O)c1cc(C(=O)O[C@H]2[C@](C#Cc3ccccc3)(CC=C)CCCCC2)cc(N(=O)=O)c1.N(=O)(=O)c1cc(C(=O)O[C@@H]2[C@@](C#Cc3ccccc3)(CC=C)CCCCC2)cc(N(=O)=O)c1
Title of publication	Enantioselective Construction of Carbobicyclic Scaffolds
Authors of publication	Douglass F. Taber; Yigang He; Ming Xu
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13900 - 13901
a	15.3195 ± 0.0013 Å
b	7.0515 ± 0.0006 Å
c	21.4677 ± 0.0019 Å
α	90°
β	106.239 ± 0.002°
γ	90°
Cell volume	2226.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1104
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.294
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
178902 (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 4/11/31.	4113112.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113112.cif
65533	2012-09-05	cif/ Adding structures of 4113112 via cif-deposit CGI script.	4113112.cif