2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate
Garudachari, Bhadrachari; Isloor, Arun M.; Gerber, Thomas; Hosten, Eric; Betz, Richard; Acta Crystallographica Section E 69 (2013) o649–; doi:10.1107/S160053681300843X

data_2237988
_publ_section_title
;
 2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate
;
_journal_coeditor_code           QK2054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o649
_journal_paper_doi               10.1107/S160053681300843X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H13 Br O3'
_chemical_formula_moiety         'C19 H13 Br O3'
_chemical_formula_sum            'C19 H13 Br O3'
_chemical_formula_weight         369.20
_chemical_melting_point_gt       406
_chemical_melting_point_lt       404
_chemical_name_common
;
2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate
;
_chemical_name_systematic
;
2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.867(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2888(2)
_cell_length_b                   14.9139(6)
_cell_length_c                   20.0275(8)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.48
_cell_volume                     1551.37(11)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14937
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0326P)^2^+0.6176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2712
_reflns_number_total             3848
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237988
_cod_database_fobs_code          2237988