6,6'-Dibromo-4,4'-dimethyl-3,3'-methylenebi(2<i>H</i>,4<i>H</i>-benz[<i>e</i>][1,3]oxazine)
Guang-You Zhang; Ming Li; Wan-Hui Wang; Zhen-Wang Qian; Acta Crystallographica Section E 63 (2007) o3483–o3483; doi:10.1107/S1600536807033089

data_2214857
_publ_section_title
6,6'-Dibromo-4,4'-dimethyl-3,3'-methylenebi(2<i>H</i>,4<i>H</i>-benz[<i>e</i>][1,3]oxazine)
_journal_coeditor_code           SG2184
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3483
_journal_page_last               o3483
_journal_paper_doi               10.1107/S1600536807033089
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H20 Br2 N2 O2'
_chemical_formula_moiety         'C19 H20 Br2 N2 O2'
_chemical_formula_sum            'C19 H20 Br2 N2 O2'
_chemical_formula_weight         468.19
_chemical_name_systematic
;
6,6'-Dibromo-4,4'-dimethyl-3,3'-methylenebi(2<i>H</i>,4<i>H</i>-
benz[<i>e</i>][1,3]oxazine)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.826(4)
_cell_length_b                   11.702(2)
_cell_length_c                   8.146(2)
_cell_measurement_reflns_used    1722
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.03
_cell_volume                     1861.6(7)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4729
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+3.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                1375
_reflns_number_total             1722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        1861.7(6)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2214857
_cod_database_fobs_code          2214857