Crystallography Open Database

Information card for entry 4110864

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Structure parameters

Formula	C27 H27 N O3
Calculated formula	C27 H27 N O3
SMILES	O(c1ccc(CCn2cc(c(c2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
Title of publication	Multiple Deprotonations and Deaminations of Phenethylamines to Synthesize Pyrroles
Authors of publication	Xiaobing Wan; Dong Xing; Zhao Fang; Bijie Li; Fei Zhao; Keya Zhang; Liping Yang; Zhangjie Shi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12046 - 12047
a	13.37 ± 0.003 Å
b	16.407 ± 0.003 Å
c	10.255 ± 0.002 Å
α	90°
β	91.85 ± 0.03°
γ	90°
Cell volume	2248.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.106
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	4110864.cif
178879	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 4/11/08.	4110864.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110864.cif
59716	2012-06-13	cif/ Adding structures of 4110864 via cif-deposit CGI script.	4110864.cif