Crystallography Open Database

Information card for entry 4118715

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Structure parameters

Formula	C37 H23 N O
Calculated formula	C37 H23 N O
SMILES	O1C(=C(c2cccc3c(c(c(C#N)c1c23)c1ccccc1)c1ccccc1)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	18.82 ± 0.004 Å
b	15.328 ± 0.003 Å
c	9.379 ± 0.0019 Å
α	90°
β	105.31 ± 0.03°
γ	90°
Cell volume	2609.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118715.cif
178958	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.	4118715.cif
76268	2013-03-17	cif/ Adding structures of 4118715 via cif-deposit CGI script.	4118715.cif