Crystallography Open Database

Information card for entry 1507049

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Structure parameters

Chemical name	(R)-1-(2'-Methylphenyl)ethanol (1S,2R)-2-amino-1,2-diphenylethanol benzoic acid
Formula	C30 H33 N O4
Calculated formula	C30 H33 N O4
SMILES	O[C@@H](c1ccccc1C)C.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.[O-]C(=O)c1ccccc1
Title of publication	Supramolecular architecture consisting of an enantiopure amine and an achiral carboxylic acid: application to the enantioseparation of racemic alcohols.
Authors of publication	Kobayashi, Yuka; Kodama, Koichi; Saigo, Kazuhiko
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	17
Pages of publication	2941 - 2944
a	14.167 ± 0.003 Å
b	6.0636 ± 0.0011 Å
c	15.534 ± 0.003 Å
α	90°
β	101.632 ± 0.008°
γ	90°
Cell volume	1307 ± 0.4 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507049.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507049.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507049.cif
51638	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507049 via cif-deposit CGI script.	1507049.cif