Crystallography Open Database

Information card for entry 2011379

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Structure parameters

Chemical name	(6R,16R)-9,14-Dihydro-6-methyl-6,16-methano-6H,16H-[2,4]benzo- thiazepino[3,4-d][1,3,5]benzoxadiazocine hydrobromide 0.5 dimethylformamide
Formula	C20.5 H22.5 Br N2.5 O1.5 S
Calculated formula	C20.5 H22.5 Br N2.5 O1.5 S
SMILES	c1cccc2O[C@@]3([NH+]=C4SCc5ccccc5CN4[C@@H](C3)c12)C.c1cccc2O[C@]3([NH+]=C4SCc5ccccc5CN4[C@H](C3)c12)C.[Br-].[Br-].C(=O)N(C)C
Title of publication	(6<i>R</i>,16<i>R</i>)-9,14-Dihydro-6-methyl-6,16-methano-6<i>H</i>,16<i>H</i>-[2,4]benzothiazepino[3,4-<i>d</i>][1,3,5]benzoxadiazocine hydrobromide dimethylformamide hemisolvate
Authors of publication	Kettmann, Viktor; Svetlik, Jan
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	9
Pages of publication	1115 - 1116
a	18.612 ± 0.008 Å
b	19.807 ± 0.009 Å
c	11.087 ± 0.005 Å
α	90°
β	95.94 ± 0.03°
γ	90°
Cell volume	4065 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.181
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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