Crystallography Open Database

Information card for entry 2214378

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Structure parameters

Chemical name	2-(2,2-Dimethoxyethyl)-3-oxo-1,2,3,4,5,6-hexahydro-1,5-methano- 7H-azocino[4,3-b]indole
Formula	C18 H22 N2 O3
Calculated formula	C18 H22 N2 O3
SMILES	O=C1N([C@H]2c3c(C[C@@H](C1)C2)[nH]c1ccccc31)CC(OC)OC.O=C1N([C@@H]2c3c(C[C@H](C1)C2)[nH]c1ccccc31)CC(OC)OC
Title of publication	2-(2,2-Dimethoxyethyl)-3-oxo-1,2,3,4,5,6-hexahydro-1,5-methano-7<i>H</i>-azocino[4,3-<i>b</i>]indole
Authors of publication	Hökelek, Tuncer; Şahin, Ertan; Uludağ, Nesimi; Erdoğan, Ümit Işık
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3268 - o3268
a	10.0347 ± 0.0004 Å
b	8.4616 ± 0.0007 Å
c	20.1168 ± 0.0009 Å
α	90°
β	103.75 ± 0.003°
γ	90°
Cell volume	1659.16 ± 0.17 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.2312
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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