Crystallography Open Database

Information card for entry 4115936

Preview

Coordinates	4115936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H47 N O5
Calculated formula	C45 H47 N O5
Title of publication	The First in Situ Observation of Intramolecular Rotation and Cyclization of Anilide by an X-ray Study: Partial Single-Crystal to Single-Crystal Photocyclization of N-Methyl-N-{(E)-methylmethacryloyl}anilide in Inclusion Crystals
Authors of publication	Hiroyuki Hosomi; Shigeru Ohba; Koichi Tanaka; Fumio Toda
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	1818 - 1819
a	10.283 ± 0.001 Å
b	10.295 ± 0.001 Å
c	10.141 ± 0.001 Å
α	118.29 ± 0.01°
β	92.79 ± 0.01°
γ	84 ± 0.01°
Cell volume	940.16 ± 0.18 Å³
Cell temperature	300 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115936.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115936.cif
70500	2012-12-26	cif/ Adding structures of 4115936 via cif-deposit CGI script.	4115936.cif