Crystallography Open Database

Information card for entry 4027203

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Structure parameters

Formula	C23 H21 F3 N2 O5
Calculated formula	C23 H21 F3 N2 O5
SMILES	N([C@H]([C@H](N(=O)=O)Cc1ccco1)c1ccccc1)(C(=O)C(F)(F)F)Cc1ccccc1OC.N([C@@H]([C@@H](N(=O)=O)Cc1ccco1)c1ccccc1)(C(=O)C(F)(F)F)Cc1ccccc1OC
Title of publication	Diastereoselective Reductive Nitro-Mannich Reactions
Authors of publication	James C. Anderson; Alexander J. Blake; Paul J. Koovits; Gregory J. Stepney
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4711 - 4724
a	10.8003 ± 0.0008 Å
b	15.5619 ± 0.0011 Å
c	13.3428 ± 0.001 Å
α	90°
β	98.359 ± 0.002°
γ	90°
Cell volume	2218.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027203.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027203.cif
81271	2013-04-14	cif/ Adding structures of 4027203 via cif-deposit CGI script.	4027203.cif