4-Methoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
Zheng, Lei; Zheng, Xiu-Fang; Zhang, Dan; Chang, Jun-Biao; Acta Crystallographica Section E 61 (2005) o3786–o3787; doi:10.1107/S1600536805033362

data_2207209
_publ_section_title
;
 4-Methoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
;
_journal_coeditor_code           DN6259
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3786
_journal_page_last               o3787
_journal_paper_doi               10.1107/S1600536805033362
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H13 Br O6'
_chemical_formula_moiety         'C16 H13 Br O6'
_chemical_formula_sum            'C16 H13 Br O6'
_chemical_formula_weight         381.17
_chemical_melting_point          399
_chemical_name_systematic
;
4-Methoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.618(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1749(12)
_cell_length_b                   18.874(5)
_cell_length_c                   19.335(6)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.40
_cell_volume                     1523.5(8)
_computing_cell_refinement       'SMART [Or SAINT?]'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(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       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6964
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0661P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                1942
_reflns_number_total             2653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6259.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207209
_cod_database_fobs_code          2207209