Crystallography Open Database

Information card for entry 7152412

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Structure parameters

Formula	C20 H30 Cl2 N2 O2
Calculated formula	C20 H30 Cl2 N2 O2
SMILES	c1(ccccc1)C[NH2+][C@H]1[C@@H](C[NH+](CC1)Cc1ccccc1)O.[Cl-].[Cl-].OC
Title of publication	Synthetic approaches to a chiral 4-amino-3-hydroxy piperidine with pharmaceutical relevance.
Authors of publication	Ortiz, Adrian; Young, Ian S.; Sawyer, James R.; Hsiao, Yi; Singh, Amarjit; Sugiyama, Masano; Corbett, R. Michael; Chau, Melissa; Shi, Zhongping; Conlon, David A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	27
Pages of publication	5253 - 5257
a	5.7182 ± 0.0003 Å
b	12.0175 ± 0.0007 Å
c	30.1828 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2074.1 ± 0.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0402
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152412.cif
180310	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152412.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152412.cif
62953	2012-07-09	cif/ Adding structures of 7152412 via cif-deposit CGI script.	7152412.cif