Crystal structure of 1-{(<i>E</i>)-[(3,4-dichlorophenyl)imino]methyl}naphthalen-2-ol
Tahir, Muhammad Nawaz; Anwar-ul-Haq, Muhammad; Shad, Hazoor Ahmad; Acta Crystallographica Section E 71 (2015) o696–; doi:10.1107/S2056989015015959

data_2241065
_publ_section_title
;
 Crystal structure of
 1-{(<i>E</i>)-[(3,4-dichlorophenyl)imino]methyl}naphthalen-2-ol
;
_journal_coeditor_code           HB7492
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o696
_journal_paper_doi               10.1107/S2056989015015959
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H11 Cl2 N O'
_chemical_formula_moiety         'C17 H11 Cl2 N O'
_chemical_formula_sum            'C17 H11 Cl2 N O'
_chemical_formula_weight         316.17
_chemical_name_systematic
;
1-{(<i>E</i>)-[(3,4-Dichlorophenyl)imino]methyl}naphthalen-2-ol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.287(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.075(4)
_cell_length_b                   3.9284(6)
_cell_length_c                   26.359(4)
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     2791.7(7)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014  (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.70
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0518
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10968
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.263
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.287
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.8217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                1624
_reflns_number_total             3006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7492sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2791.7(8)
_cod_database_code               2241065
_cod_database_fobs_code          2241065
_shelx_hkl_checksum              63058
_shelx_res_checksum              60111