Ethyl 5,8-dibromo-2-dibromomethyl-6,7-dimethoxyquinoline-3-carboxylate
Zhou, Ting; Long, Yu-hua; Yang, Ding-qiao; Zhang, Han-mei; Wang, Wen-ling; Acta Crystallographica Section E 66 (2010) o2155–; doi:10.1107/S1600536810029351

data_2227072
_publ_section_title
;
 Ethyl 5,8-dibromo-2-dibromomethyl-6,7-dimethoxyquinoline-3-carboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2155
_journal_paper_doi               10.1107/S1600536810029351
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H13 Br4 N O4'
_chemical_formula_moiety         'C15 H13 Br4 N O4'
_chemical_formula_sum            'C15 H13 Br4 N O4'
_chemical_formula_weight         590.90
_chemical_name_systematic
;
Ethyl 5,8-dibromo-2-dibromomethyl-6,7-dimethoxyquinoline-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.868(3)
_cell_angle_beta                 71.948(3)
_cell_angle_gamma                77.552(3)
_cell_formula_units_Z            2
_cell_length_a                   8.992(2)
_cell_length_b                   9.632(2)
_cell_length_c                   11.454(3)
_cell_measurement_reflns_used    3257
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.87
_cell_volume                     920.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4750
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    8.760
_exptl_absorpt_correction_T_max  0.3016
_exptl_absorpt_correction_T_min  0.2181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2373
_reflns_number_total             3257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2277.cif
_cod_data_source_block           I
_cod_database_code               2227072
_cod_database_fobs_code          2227072