2-[(<i>E</i>)-(Naphthalen-2-ylimino)methyl]-4-(trifluoromethoxy)phenol
Pekdemir, Merve; Şahin, Zarife Sibel; Işık, Şamil; Alaman Ağar, Ayşen; Öztürk Yıldırım, Sema; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o1024–; doi:10.1107/S1600536812009361

data_2234143
_publ_section_title
;
 2-[(<i>E</i>)-(Naphthalen-2-ylimino)methyl]-4-(trifluoromethoxy)phenol
;
_journal_coeditor_code           CV5250
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1024
_journal_paper_doi               10.1107/S1600536812009361
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H12 F3 N O2'
_chemical_formula_moiety         'C18 H12 F3 N O2'
_chemical_formula_sum            'C18 H12 F3 N O2'
_chemical_formula_weight         331.29
_chemical_name_systematic
;
2-[(<i>E</i>)-(Naphthalen-2-ylimino)methyl]-4-(trifluoromethoxy)phenol
;
_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                 99.669(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0813(10)
_cell_length_b                   14.1248(8)
_cell_length_c                   6.1900(5)
_cell_measurement_reflns_used    5076
_cell_measurement_temperature    123
_cell_measurement_theta_max      34.8819
_cell_measurement_theta_min      3.1213
_cell_volume                     1472.25(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15270
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         26507
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0620P)^2^+0.5277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2497
_reflns_number_total             2892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234143
_cod_database_fobs_code          2234143