Crystallography Open Database

Information card for entry 4027787

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Structure parameters

Formula	C27 H28 N2 O4
Calculated formula	C27 H28 N2 O4
SMILES	O(Cc1ccccc1)C(=O)N[C@@H]1[C@@H](N(C(=O)OCc2ccccc2)CCC1)c1ccccc1.O(Cc1ccccc1)C(=O)N[C@H]1[C@H](N(C(=O)OCc2ccccc2)CCC1)c1ccccc1
Title of publication	Stereoselective Approach to cis-2,3-Disubstituted Piperidines via Reduction of N-Acyliminium Ion Intermediate: Enantioselective Synthesis of (+)-(2S,3S)-CP-99,994
Authors of publication	Prakash R. Sultane; Ramakrishna G. Bhat
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11349 - 11354
a	10.7606 ± 0.0014 Å
b	21.095 ± 0.003 Å
c	9.8744 ± 0.0013 Å
α	90°
β	92.642 ± 0.003°
γ	90°
Cell volume	2239.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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.	4027787.cif
178456	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 4/02/77.	4027787.cif
81873	2013-04-17	cif/ Adding structures of 4027787 via cif-deposit CGI script.	4027787.cif