Crystallography Open Database

Information card for entry 4118716

Preview

Coordinates	4118716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H25 N O
Calculated formula	C38 H25 N O
SMILES	O1C(=C(c2c(ccc3c(c(c(c1c23)C#N)c1ccccc1)c1ccccc1)C)c1ccccc1)c1ccccc1
Title of publication	Rhodium-Catalyzed Cascade Oxidative Annulation Leading to Substituted Naphtho[1,8-bc]pyrans by Sequential Cleavage of C(sp2)-H/C(sp3)-H and C(sp2)-H/O-H Bonds
Authors of publication	Xing Tan; Bingxian Liu; Xiangyu Li; Bin Li; Shansheng Xu; Haibin Song; Baiquan Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16163 - 16166
a	11.351 ± 0.004 Å
b	13.592 ± 0.003 Å
c	19.515 ± 0.006 Å
α	69.758 ± 0.01°
β	89.373 ± 0.017°
γ	75.645 ± 0.015°
Cell volume	2727.4 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.086
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
178958 (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 4/11/87.	4118716.cif
76269	2013-03-17	cif/ Adding structures of 4118716 via cif-deposit CGI script.	4118716.cif