(<i>E</i>)-1-[(3-Bromophenyl)iminomethyl]naphthalen-2-ol
Akbal, Tufan; Ağar Alaman, Ayşen; Gümüş, Sümeyye; Erdönmez, Ahmet; Acta Crystallographica Section E 68 (2012) o2779–; doi:10.1107/S1600536812034824

data_2236383
_publ_section_title
;
 (<i>E</i>)-1-[(3-Bromophenyl)iminomethyl]naphthalen-2-ol
;
_journal_coeditor_code           IS5182
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2779
_journal_paper_doi               10.1107/S1600536812034824
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H12 Br N O'
_chemical_formula_moiety         'C17 H12 Br N O'
_chemical_formula_sum            'C17 H12 Br N O'
_chemical_formula_weight         326.19
_chemical_melting_point_gt       398
_chemical_melting_point_lt       400
_chemical_name_systematic
;
(<i>E</i>)-1-[(3-Bromophenyl)iminomethyl]naphthalen-2-ol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.772(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3965(19)
_cell_length_b                   4.8657(2)
_cell_length_c                   19.0124(11)
_cell_measurement_reflns_used    14469
_cell_measurement_temperature    296
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.4
_cell_volume                     2765.8(3)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution
'<i>WinGX</i> (Farrugia, 1999) and <i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14469
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED32</i>; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.465
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0492P)^2^+3.7545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1992
_reflns_number_total             2706
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236383
_cod_database_fobs_code          2236383