Crystallography Open Database

Information card for entry 4106002

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Structure parameters

Formula	C16 H19 N3 O9
Calculated formula	C16 H19 N3 O9
SMILES	O(C(=O)C(C(=O)OC)[C@@H]([C@H](NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C)C)C
Title of publication	Catalytic Asymmetric Ring-Opening of meso-Aziridines with Malonates under Heterodinuclear Rare Earth Metal Schiff Base Catalysis
Authors of publication	Yingjie Xu; Luqing Lin; Motomu Kanai; Shigeki Matsunaga; Masakatsu Shibasaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5791 - 5793
a	7.12514 ± 0.00013 Å
b	8.22811 ± 0.00015 Å
c	30.7815 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1804.61 ± 0.06 Å³
Cell temperature	118.1 K
Ambient diffraction temperature	118.1 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 significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4106002.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106002.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106002.cif
52784	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4106002 via cif-deposit CGI script.	4106002.cif