Crystallography Open Database

Information card for entry 2204206

2204205 << 2204206 >> 2204207

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Structure parameters

Chemical name	4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium chloride
Formula	C18 H26 Cl N O2
Calculated formula	C18 H26 Cl N O2
SMILES	[Cl-].O=C1C[C@H]([C@]2([C@@](O)(C1)C[C@H]([NH+](C2)C)C)C)c1ccccc1.[Cl-].O=C1C[C@@H]([C@@]2([C@](O)(C1)C[C@@H]([NH+](C2)C)C)C)c1ccccc1
Title of publication	4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium chloride
Authors of publication	Kostochka, Mickael L.; Lezina, Valentina P.; Stash, Adam I.; Vatsadze, Sergey Z.; Zyk, Nikolay V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	9
Pages of publication	o1472 - o1473
a	15.149 ± 0.003 Å
b	9.339 ± 0.002 Å
c	12.227 ± 0.002 Å
α	90°
β	106.87 ± 0.03°
γ	90°
Cell volume	1655.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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