Crystallography Open Database

Information card for entry 4027333

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Structure parameters

Formula	C19 H19 F3 N2 O3 S
Calculated formula	C19 H19 F3 N2 O3 S
SMILES	C1(=O)[C@@H]([C@H]([C@H](c2cccs2)N1c1ccc(cc1)OC)NC(=O)C(F)(F)F)CC
Title of publication	Stereoselective Synthesis of Densely Functionalized Pyrrolidin-2-ones by a Conjugate Addition/Nitro-Mannich/Lactamization Reaction
Authors of publication	James C. Anderson; Lisa R. Horsfall; Andreas S. Kalogirou; Matthew R. Mills; Gregory J. Stepney; Graham J. Tizzard
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6186 - 6198
a	8.3399 ± 0.0001 Å
b	10.1614 ± 0.0001 Å
c	22.2832 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1888.39 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0253
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
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.	4027333.cif
178452	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 4/02/73.	4027333.cif
81411	2013-04-15	cif/ Adding structures of 4027333 via cif-deposit CGI script.	4027333.cif