Crystallography Open Database

Information card for entry 4519344

4519343 << 4519344 >> 4519345

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Coordinates	4519344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Cl N O2
Calculated formula	C13 H16 Cl N O2
SMILES	Clc1ccccc1[C@@]1(N)C(=O)[C@H](O)[C@@H](CC1)C
Title of publication	Hydroxynorketamine Pharmacokinetics and Antidepressant Behavioral Effects of (2<i>,</i>6)- and (5<i>R</i>)-Methyl-(2<i>R,</i>6<i>R</i>)-hydroxynorketamines.
Authors of publication	Highland, Jaclyn N.; Morris, Patrick J.; Konrath, Kylie M.; Riggs, Lace M.; Hagen, Natalie R.; Zanos, Panos; Powels, Chris F.; Moaddel, Ruin; Thomas, Craig J.; Wang, Amy Q.; Gould, Todd D.
Journal of publication	ACS chemical neuroscience
Year of publication	2022
Journal volume	13
Journal issue	4
Pages of publication	510 - 523
a	6.5842 ± 0.0009 Å
b	11.023 ± 0.0014 Å
c	8.603 ± 0.0012 Å
α	90°
β	101.266 ± 0.004°
γ	90°
Cell volume	612.35 ± 0.14 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	0.0298
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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

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