Crystallography Open Database

Information card for entry 4120087

4120086 << 4120087 >> 4120088

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Structure parameters

Formula	C52 H80 B2 F8 N8 O2
Calculated formula	C52 H80 B2 F8 N8 O2
SMILES	[B](F)(F)(F)[F-].O=C([C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Organocatalytic Oxyamination of Azlactones: Kinetic Resolution of Oxaziridines and Asymmetric Synthesis of Oxazolin-4-ones
Authors of publication	Shunxi Dong; Xiaohua Liu; Yin Zhu; Peng He; Lili Lin; Xiaoming Feng
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10026 - 10029
a	20.254 ± 0.003 Å
b	20.254 ± 0.003 Å
c	18.001 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7384 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1459
Residual factor for significantly intense reflections	0.1263
Weighted residual factors for significantly intense reflections	0.3066
Weighted residual factors for all reflections included in the refinement	0.3154
Goodness-of-fit parameter for all reflections included in the refinement	1.804
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120087.cif
178977	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120087.cif
105628	2014-03-12	cif/ Adding structures of 4120087 via cif-deposit CGI script.	4120087.cif