Crystallography Open Database

Information card for entry 7113387

Preview

Structure parameters

Formula	C23 H22 N2 O6
Calculated formula	C23 H22 N2 O6
SMILES	O(c1ccccc1N[C@@](c1ccccc1)([C@@H](O)c1ccccc1N(=O)=O)C(=O)OC)C.O(c1ccccc1N[C@](c1ccccc1)([C@H](O)c1ccccc1N(=O)=O)C(=O)OC)C
Title of publication	Novel C-C bond formation through addition of ammonium ylides to arylaldehydes: a facile approach to beta-aryl-beta-hydroxy alpha-amino acid frameworks.
Authors of publication	Wang, Yuanhua; Chen, Zhiyong; Mi, Aiqiao; Hu, Wenhao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	21
Pages of publication	2486 - 2487
a	9.919 ± 0.002 Å
b	16.766 ± 0.004 Å
c	25.021 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4161 ± 1.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1298
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	0.803
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113387.cif
180247	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113387.cif
114616	2014-05-28	cif/ Adding structures of 7113387 via cif-deposit CGI script.	7113387.cif