Crystallography Open Database

Information card for entry 7112896

Preview

Coordinates	7112896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 N O7
Calculated formula	C29 H25 N O7
SMILES	N(=O)(=O)c1ccc(cc1)C1=CC=C2c3c(C1c1ccccc1)c(C)oc3CC(C2)(C(=O)OC)C(=O)OC
Title of publication	Rhodium-catalyzed domino heterocyclization and [(3+2)+2] carbocyclization: construction of fused tricycloheptadienes.
Authors of publication	Zhao, Wanxiang; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7816 - 7818
a	7.9544 ± 0.0002 Å
b	11.8108 ± 0.0003 Å
c	14.0463 ± 0.0004 Å
α	92.296 ± 0.001°
β	106.149 ± 0.001°
γ	107.558 ± 0.001°
Cell volume	1197.37 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180242 (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 7/11/28.	7112896.cif
112146	2014-04-30	cif/ Adding structures of 7112896, 7112897 via cif-deposit CGI script.	7112896.cif