Crystallography Open Database

Information card for entry 4105357

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Structure parameters

Formula	C30 H30 N2 O4
Calculated formula	C30 H30 N2 O4
SMILES	c1(c(O)ccc(c1)c1c2c(ccc1)cccc2c1cc(/C=N/[C@@H](C)CO)c(O)cc1)/C=N/[C@@H](C)CO
Title of publication	Chiral Amplification with a Stereodynamic Triaryl Probe: Assignment of the Absolute Configuration and Enantiomeric Excess of Amino Alcohols
Authors of publication	Marwan W. Ghosn; Christian Wolf
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16360 - 16361
a	12.0796 ± 0.0007 Å
b	12.0796 ± 0.0007 Å
c	17.3913 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2537.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105357.cif
178799	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/53.	4105357.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105357.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105357.cif
30552	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105357 via cif-deposit CGI script.	4105357.cif