Crystallography Open Database

Information card for entry 4120621

4120620 << 4120621 >> 4120622

Preview

Coordinates	4120621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 O3
Calculated formula	C24 H22 O3
SMILES	[C@@]1(Cc2ccccc2[C@@]1(C)C(=O)OCc1ccccc1)(c1ccccc1)O.[C@]1(Cc2ccccc2[C@]1(C)C(=O)OCc1ccccc1)(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	10.7148 ± 0.0006 Å
b	10.3476 ± 0.0006 Å
c	17.2186 ± 0.0012 Å
α	90°
β	97.936 ± 0.006°
γ	90°
Cell volume	1890.8 ± 0.2 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4120621.cif
106629	2014-03-15	cif/ Adding structures of 4120621 via cif-deposit CGI script.	4120621.cif