Crystal structure of 1,2-bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane: a bromine-containing bis-benzoxazine
Rivera, Augusto; Rojas, Jicli José'; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 72 (2016) 1645–1647; doi:10.1107/S2056989016016509

data_2241897
_publ_section_title
;
 Crystal structure of
 1,2-bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane:
 a bromine-containing bis-benzoxazine
;
_journal_coeditor_code           SJ5510
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1645
_journal_page_last               1647
_journal_paper_doi               10.1107/S2056989016016509
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H18 Br2 N2 O2'
_chemical_formula_moiety         'C18 H18 Br2 N2 O2'
_chemical_formula_sum            'C18 H18 Br2 N2 O2'
_chemical_formula_weight         454.16
_chemical_name_systematic
;
1,2-Bis(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 121.557(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.464(2)
_cell_length_b                   5.9444(7)
_cell_length_c                   17.2225(19)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      3.64
_cell_volume                     1698.0(3)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3703
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.565
_diffrn_reflns_theta_min         3.641
_exptl_absorpt_coefficient_mu    4.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.920
_refine_ls_extinction_coef       0.0037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL-2014/7</i> (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                1391
_reflns_number_total             1583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5510sup1.cif
_cod_data_source_block           I
_cod_database_code               2241897
_cod_database_fobs_code          2241897
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.369
_shelx_hkl_checksum              37564
_shelx_res_checksum              12869