Crystallography Open Database

Information card for entry 4511367

Preview

Coordinates	4511367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 N O5
Calculated formula	C26 H32 N O5
Title of publication	Chirality Switching in Optical Resolution of Mandelic Acid in C1‒C4 Alcohols: Elucidation of Solvent Effects Based on X-ray Crystal Structures of Diastereomeric Salts
Authors of publication	Kodama, Koichi; Shitara, Hiroaki; Hirose, Takuji
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3549
a	5.6887 ± 0.001 Å
b	17.493 ± 0.003 Å
c	24.11 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2399.2 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	0.822
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511367.cif
119024	2014-07-05	cif/ Updating files of 4511364, 4511365, 4511366, 4511367, 4511368, 4511369, 4511370, 4511371, 4511372, 4511373, 4511374, 4511375, 4511376, 4511377, 4511378, 4511379, 4511380, 4511381 Original log message: Adding full bibliography for 4511364--4511381.cif.	4511367.cif
117650	2014-06-15	cif/ Adding structures of 4511367 via cif-deposit CGI script.	4511367.cif