4-Benzyloxy-1,1'-biphenyl
Adam, Farook; Ameram, Nadiah; Kamath, Shevgoor Dhiraj; Pallavi; Samshuddin, Seranthimata; IUCrData 1 (2016) x160398–; doi:10.1107/S2414314616003989

data_1542885
_publ_section_title
;
 4-Benzyloxy-1,1'-biphenyl
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160398
_journal_paper_doi               10.1107/S2414314616003989
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C19 H16 O'
_chemical_formula_moiety         'C19 H16 O'
_chemical_formula_sum            'C19 H16 O'
_chemical_formula_weight         260.32
_chemical_name_systematic
;
4-Benzyloxy-1,1'-biphenyl
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.270(2)
_cell_length_b                   5.6720(4)
_cell_length_c                   7.8812(5)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.69
_cell_measurement_theta_min      2.64
_cell_volume                     1379.58(16)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18200
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.640
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.120
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0802P)^2^+0.3664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2218
_reflns_number_total             2435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1542885
_cod_database_fobs_code          1542885
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              59616
_shelx_res_checksum              11474