Crystallography Open Database

Information card for entry 8104829

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Coordinates	8104829.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dextromethorphan hydrobromide monohydrate
Chemical name	(9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium bromide monohydrate
Formula	C18 H28 Br N O2
Calculated formula	C18 H28 Br N O2
SMILES	O(C)c1cc2[C@@]34[C@@H]([C@@H]([NH+](C)CC4)Cc2cc1)CCCC3.[Br-].O
Title of publication	Structure redetermination of dextromethorphan hydrobromide monohydrate, C18H28BrNO2 – localization of hydrogen atoms
Authors of publication	Muller, Kina; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	353 - 355
a	7.0417 ± 0.0004 Å
b	9.1635 ± 0.0005 Å
c	27.3371 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1763.97 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0366
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273892 (current)	2022-03-22	cif/ Adding structures of 8104829 via cif-deposit CGI script.	8104829.cif