Crystallography Open Database

Information card for entry 1546801

Preview

Coordinates	1546801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 Cl2 N O3
Calculated formula	C12 H17 Cl2 N O3
SMILES	Clc1ccccc1[C@]1([NH3+])C(=O)CC[C@@H](O)C1.[Cl-].O
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	7.4051 ± 0.0006 Å
b	8.6895 ± 0.0008 Å
c	11.7644 ± 0.0011 Å
α	90°
β	107.588 ± 0.002°
γ	90°
Cell volume	721.61 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
200728 (current)	2017-09-12	cif/ Updating files of 1546800, 1546801 Original log message: Adding full bibliography for 1546800--1546801.cif.	1546801.cif
199909	2017-08-24	cif/ Adding structures of 1546801 via cif-deposit CGI script.	1546801.cif