Crystallography Open Database

Information card for entry 4115595

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Coordinates	4115595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O6
Calculated formula	C25.02 H22.236 N2 O6
Title of publication	In Situ X-ray Observation of Pedal-like Conformational Change and Dimerization of trans-Cinnamamide in Cocrystals with Phthalic Acid
Authors of publication	Shigeru Ohba; Hiroyuki Hosomi; Yoshikatsu Ito
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6349 - 6352
a	9.507 ± 0.002 Å
b	17.422 ± 0.002 Å
c	7.591 ± 0.002 Å
α	90.68 ± 0.02°
β	105.79 ± 0.02°
γ	75.55 ± 0.01°
Cell volume	1169.5 ± 0.4 Å³
Cell temperature	298 ± 1 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 significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.54
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4115595.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115595.cif
69187	2012-12-04	cif/ Adding structures of 4115595 via cif-deposit CGI script.	4115595.cif