Methyl 4-{[6-(4-bromophenyl)-3-oxo-2,3,4,5-tetrahydropyridazin-4-yl]methyl}benzoate
Bortoluzzi, Adailton J.; Souza, Luciana B. P.; Joussef, Antônio C.; Meyer, Emerson; Acta Crystallographica Section E 67 (2011) o1230–o1231; doi:10.1107/S160053681101467X

data_2230078
_publ_section_title
;
 Methyl
 4-{[6-(4-bromophenyl)-3-oxo-2,3,4,5-tetrahydropyridazin-4-yl]methyl}benzoate
;
_journal_coeditor_code           LW2061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1230
_journal_page_last               o1231
_journal_paper_doi               10.1107/S160053681101467X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H17 Br N2 O3'
_chemical_formula_moiety         'C19 H17 Br N2 O3'
_chemical_formula_sum            'C19 H17 Br N2 O3'
_chemical_formula_weight         401.26
_chemical_name_systematic
;
Methyl
4-{[6-(4-bromophenyl)-3-oxo-2,3,4,5-tetrahydropyridazin-4-yl]methyl}benzoate
;
_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           SHELXL97
_cell_angle_alpha                99.502(11)
_cell_angle_beta                 95.241(12)
_cell_angle_gamma                105.499(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9910(10)
_cell_length_b                   8.9580(10)
_cell_length_c                   17.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.44
_cell_measurement_theta_min      8.16
_cell_volume                     885.1(2)
_computing_cell_refinement       'SET4 in CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3368
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'[PLATON (Spek, 2009) and North <i>et al.</i> (1968)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.1645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2033
_reflns_number_total             3151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2061.cif
_cod_data_source_block           I
_cod_database_code               2230078
_cod_database_fobs_code          2230078