1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline
Achiwawanich, Supakit; Khunnawutmanotham, Nisachon; Techasakul, Supanna; Chaichit, Narongsuk; Siripaisarnpipat, Sutatip; Acta Crystallographica Section E 67 (2011) o112–; doi:10.1107/S1600536810051329

data_2228684
_publ_section_title
;
 1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline
;
_journal_coeditor_code           CV5003
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o112
_journal_paper_doi               10.1107/S1600536810051329
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H10 Br N O3'
_chemical_formula_moiety         'C17 H10 Br N O3'
_chemical_formula_sum            'C17 H10 Br N O3'
_chemical_formula_weight         356.17
_chemical_name_common
;
1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline
;
_chemical_name_systematic
;
(2-Bromophenyl)(2<i>H</i>-naphtho[2,3-<i>d</i>][1,3]dioxol-5-yl)methanone
;
_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                98.339(2)
_cell_angle_beta                 94.9820(10)
_cell_angle_gamma                100.264(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6152(6)
_cell_length_b                   7.8130(6)
_cell_length_c                   12.0454(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     693.06(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.652
_diffrn_measurement_device_type  'Bruker SMART 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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3157
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.69
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0873P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2276
_reflns_number_total             2742
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5003.cif
_cod_data_source_block           I
_cod_database_code               2228684
_cod_database_fobs_code          2228684