Crystallography Open Database

Information card for entry 2008485

2008484 << 2008485 >> 2008486

Preview

Coordinates	2008485.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(+)-(2R-cis)-10-Bromo-2,3,3a,8-tetrahydro- N,N-dimethyl-dibenz[c,f]isoxazolo[2,3-a]azepine-2-methanamine
Formula	C19 H21 Br N2 O
Calculated formula	C19 H21 Br N2 O
SMILES	CN(C[C@H]1C[C@H]2N(O1)c1ccc(cc1Cc1c2cccc1)Br)C
Title of publication	(+)-(2<i>R</i>-<i>cis</i>)-Dimethyl(10-bromo-2,3,3a,8-tetrahydrodibenz[<i>c</i>,<i>f</i>]isoxazolo[2,3-<i>a</i>]azepin-2-ylmethyl)amine
Authors of publication	Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Hans L. De Winter
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	5
Pages of publication	794 - 796
a	22.07 ± 0.02 Å
b	4.419 ± 0.006 Å
c	22.29 ± 0.03 Å
α	90°
β	127.18 ± 0.08°
γ	90°
Cell volume	1732 ± 4 Å³
Cell temperature	293 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for all reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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