Crystallography Open Database

Information card for entry 2011282

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Structure parameters

Chemical name	(M)-8-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-8-methyl- 8,9-dihydro-7H-dinaphth[2,1-c:1',2'-e]azepinium bromide acetone (1/3) solvate
Formula	C41 H48 Br N O4
Calculated formula	C41 H48 Br N O4
SMILES	[Br-].O[C@@H]([C@@H]([N+]1(Cc2c(c3c(cc2)cccc3)c2c(ccc3ccccc23)C1)C)C)c1ccccc1.O=C(C)C.O=C(C)C.O=C(C)C
Title of publication	(<i>M</i>)- and (<i>P</i>)-8-[(1<i>S</i>,2<i>R</i>)-2-hydroxy-1-methyl-2-phenylethyl]-8-methyl-8,9-dihydro-7<i>H</i>-dinaphth[2,1-<i>c</i>:1',2'-<i>e</i>]azepinium bromide solvates
Authors of publication	Schneider, Monica; Linden, Anthony; Rippert, Andreas, J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	8
Pages of publication	1004 - 1006
a	16.2515 ± 0.0016 Å
b	16.2515 ± 0.0016 Å
c	13.7964 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3643.8 ± 0.7 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.197
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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