Crystallography Open Database

Information card for entry 4028608

Preview

Coordinates	4028608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 N O5
Calculated formula	C24 H29 N O5
SMILES	[O-]C(=O)[C@@H](O)c1ccccc1.[NH3+][C@H]([C@H](O)c1ccccc1)c1ccccc1.CCO
Title of publication	Solvent-Induced Reversed Stereoselectivity in Reciprocal Resolutions of Mandelic Acid and erythro-2-Amino-1,2-diphenylethanol
Authors of publication	Hiroaki Shitara; Toshiki Shintani; Koichi Kodama; Takuji Hirose
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9309 - 9316
a	5.9321 ± 0.0016 Å
b	16.378 ± 0.004 Å
c	22.766 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2211.9 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1043
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.1926
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028608.cif
94806	2014-01-27	cif/ Adding structures of 4028608 via cif-deposit CGI script.	4028608.cif