Crystallography Open Database

Information card for entry 7235476

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Structure parameters

Formula	C16 H27 N O
Calculated formula	C16 H27 N O
Title of publication	Direct enantioseparation of 1-(2-hydroxyphenyl) ethylamines via diastereomeric salt formation: chiral recognition mechanism based on the crystal structure
Authors of publication	Kodama, Koichi; Hayashi, Naoki; Fujita, Mikidai; Hirose, Takuji
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	49
Pages of publication	25609
a	15.4268 ± 0.0018 Å
b	9.5663 ± 0.0011 Å
c	11.1965 ± 0.0013 Å
α	90°
β	105.977 ± 0.001°
γ	90°
Cell volume	1588.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0828
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7235476.cif
233063	2019-11-23	cif/ Adding structures of 7235476, 7235477, 7235478, 7235479 via cif-deposit CGI script.	7235476.cif