Crystallography Open Database

Information card for entry 7115041

Preview

Structure parameters

Chemical name	(2S,7aS)-3-oxo-2-((2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-propionyloxy)- tetrahydro-pyrrolizine-7a-carboxylic acid methyl ester
Formula	C19 H20 F3 N O6
Calculated formula	C19 H20 F3 N O6
SMILES	N12C(=O)[C@@H](OC(=O)[C@@](OC)(C(F)(F)F)c3ccccc3)C[C@@]2(CCC1)C(=O)OC
Title of publication	Design and synthesis of a new bicyclic dipeptide isostere
Authors of publication	Cordero, Franca M.; Valenza, Silvia; Machetti, Fabrizio; Brandi, Alberto
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1590
a	8.2736 ± 0.0003 Å
b	11.9643 ± 0.0006 Å
c	19.746 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1954.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0399
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7115041.cif
180264	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 7/11/50.	7115041.cif
118499	2014-06-30	cif/ Adding structures of 7115041 via cif-deposit CGI script.	7115041.cif