Crystallography Open Database

Information card for entry 4120620

4120619 << 4120620 >> 4120621

Preview

Coordinates	4120620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O3
Calculated formula	C18 H18 O3
SMILES	[C@@]1(Cc2ccccc2[C@@]1(C)C(=O)OC)(c1ccccc1)O.[C@]1(Cc2ccccc2[C@]1(C)C(=O)OC)(c1ccccc1)O
Title of publication	Formal Carbene Insertion into C-C Bond: Rh(I)-Catalyzed Reaction of Benzocyclobutenols with Diazoesters.
Authors of publication	Xia, Ying; Liu, Zhenxing; Liu, Zhen; Ge, Rui; Ye, Fei; Hossain, Mohammad; Zhang, Yan; Wang, Jianbo
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	3013
a	13.9757 ± 0.001 Å
b	14.2207 ± 0.0012 Å
c	7.494 ± 0.0006 Å
α	90°
β	97.598 ± 0.008°
γ	90°
Cell volume	1476.3 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
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	0.0633
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120620.cif
106628	2014-03-15	cif/ Adding structures of 4120620 via cif-deposit CGI script.	4120620.cif