Crystallography Open Database

Information card for entry 4107268

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Structure parameters

Formula	C21 H26 N2 O7
Calculated formula	C21 H26 N2 O7
SMILES	O=C(OC)[C@H](NC(=O)[C@@]12OC(=O)[C@@](C1(C)C)(CC2)C)[C@H](CN(=O)=O)c1ccccc1
Title of publication	Stereodivergency in Catalytic Asymmetric Conjugate Addition Reactions of Glycine (Ket)imines
Authors of publication	Hun Young Kim; Jian-Yuan Li; Sungkyung Kim; Kyungsoo Oh
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20750 - 20753
a	6.965 ± 0.003 Å
b	11.584 ± 0.004 Å
c	26.372 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2127.8 ± 1.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0448
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for all reflections	0.0778
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4107268.cif
178818	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 4/10/72.	4107268.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107268.cif
54920	2012-04-30	cif/ Adding structures of 4107268 via cif-deposit CGI script.	4107268.cif