Crystallography Open Database

Information card for entry 7225323

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Structure parameters

Chemical name	[(+)-(1S,2R)-Z-diethylaminocarbonyl-2-aminomethyl-1-phenyl-cyclopropane]
Formula	C19 H28 N2 O2
Calculated formula	C19 H28 N2 O2
SMILES	O=C(N(CC)CC)[C@@]1([C@@H](C1)CNC(=O)C(C)C)c1ccccc1
Title of publication	Characterization of a conglomerate-forming derivative of (±)-milnacipran and its enantiomeric resolution by preferential crystallization
Authors of publication	Sanfilippo, Claudia; Forni, Alessandra; Patti, Angela
Journal of publication	RSC Adv.
Year of publication	2016
a	10.3704 ± 0.0006 Å
b	11.6346 ± 0.0006 Å
c	15.6401 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1887.06 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.0384
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225323.cif
183071	2016-05-21	cif/ Adding structures of 7225323 via cif-deposit CGI script.	7225323.cif