Crystallography Open Database

Information card for entry 7110261

Preview

Coordinates	7110261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N2 O2
Calculated formula	C30 H24 N2 O2
SMILES	O=C(OC)C1=C[C@@H]2[C@](C1(C#N)C#N)(C[C@@H]([C@H]2c1ccccc1)c1ccccc1)c1ccccc1.O=C(OC)C1=C[C@H]2[C@@](C1(C#N)C#N)(C[C@H]([C@@H]2c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Phosphine-catalyzed domino reaction: a novel sequential [2+3] and [3+2] annulation reaction of gamma-substituent allenoates to construct bicyclic[3, 3, 0]octene derivatives
Authors of publication	Erqing Li; You Huang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	948
a	10.329 ± 0.004 Å
b	10.683 ± 0.004 Å
c	21.433 ± 0.007 Å
α	90°
β	92.916 ± 0.006°
γ	90°
Cell volume	2362 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.061
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110261.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110261.cif
93864	2014-01-20	cif/ Adding structures of 7110261 via cif-deposit CGI script.	7110261.cif