(+)-(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
Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Hans L. De Winter; Acta Crystallographica Section C 55 (1999) 794–796; doi:10.1107/S0108270199000219

data_2008485
_publ_section_title
(+)-(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
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              794
_journal_page_last               796
_journal_paper_doi               10.1107/S0108270199000219
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H21 Br N2 O'
_chemical_formula_weight         373.29
_chemical_name_systematic
;
(+)-(2R-cis)-10-Bromo-2,3,3a,8-tetrahydro-
N,N-dimethyl-dibenz[c,f]isoxazolo[2,3-a]azepine-2-methanamine
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 127.18(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.07(2)
_cell_length_b                   4.419(6)
_cell_length_c                   22.29(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.15
_cell_measurement_theta_min      9.35
_cell_volume                     1732(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (STOE & Cie, 1992a)'
_computing_data_reduction        'REDU4 (STOE & Cie, 1992b)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_measurement_device_type  'Stoe STADI4 four-circle diffractometer  '
_diffrn_measurement_method       '\w scan                                 '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0209
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9380
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  .565
_exptl_absorpt_correction_T_min  .383
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(EMPIR; STOE & Cie, 1992c)'
_exptl_crystal_colour            'colourless                              '
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      1.429
_exptl_crystal_density_method    'flotation in aqueous KI solution        '
_exptl_crystal_description       'prism                                   '
_exptl_crystal_F_000             768
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .24
_refine_diff_density_max         .36
_refine_diff_density_min         -.34
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.010(10)
_refine_ls_extinction_coef       .0035(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3065
_refine_ls_R_factor_all          .0633
_refine_ls_R_factor_gt           .0365
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^+ 0.3550P]  where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0908
_refine_ls_wR_factor_ref         .0908
_reflns_number_gt                2394
_reflns_number_total             3065
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            na1399.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1732.(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C19 H21 Br1 N2 O1'
_cod_database_code               2008485