Crystallography Open Database

Information card for entry 1546800

Preview

Coordinates	1546800.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NCGC00481329a
Chemical name	ncats02
Formula	C12 H14 Cl N O2
Calculated formula	C12 H14 Cl N O2
SMILES	[C@@]1(C(=O)[C@@H](CCC1)O)(c1ccccc1Cl)N
Title of publication	Synthesis and N-Methyl-d-aspartate (NMDA) Receptor Activity of Ketamine Metabolites.
Authors of publication	Morris, Patrick J.; Moaddel, Ruin; Zanos, Panos; Moore, Curtis E.; Gould, Todd; Zarate, Jr, Carlos A; Thomas, Craig J.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4572 - 4575
a	7.2478 ± 0.0004 Å
b	8.2707 ± 0.0004 Å
c	18.9058 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1133.3 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0229
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	1546800.cif
200728	2017-09-12	cif/ Updating files of 1546800, 1546801 Original log message: Adding full bibliography for 1546800--1546801.cif.	1546800.cif
199908	2017-08-24	cif/ Adding structures of 1546800 via cif-deposit CGI script.	1546800.cif