Crystallography Open Database

Information card for entry 2202263

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Structure parameters

Common name	8-Oxotetrahydrothalifendine
Chemical name	10-Hydroxy-9-methoxy-5,6,13,13a-tetrahydro-[1,3]dioxolo[4,5-g] isoquino[3,2-a]isoquinolin-8-one
Formula	C19 H17 N O5
Calculated formula	C19 H17 N O5
SMILES	c1c2c(cc3CCN4C(=O)c5c(c(ccc5C[C@H]4c13)O)OC)OCO2
Title of publication	10-Hydroxy-9-methoxy-5,6,13,13a-tetrahydro[1,3]dioxolo[4,5-<i>g</i>]isoquino[3,2-<i>a</i>]isoquinolin-8-one
Authors of publication	Aree, Thammarat; Singhana, Burapol; Pakawatchai, Chaveng; Chavasiri, Warinthorn; Kokpol, Udom
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	7
Pages of publication	o919 - o921
a	8.0217 ± 0.0007 Å
b	13.5313 ± 0.0012 Å
c	14.2383 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1545.5 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.0649
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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