2,2'-Isopropylidenediphenol
Rozycka-Sokolowska, Ewa; Marciniak, Bernard; Pavlyuk, Volodymyr; Acta Crystallographica Section C 62 (2006) o162–o164; doi:10.1107/S0108270106004070

data_2015240
_publ_section_title
;
 2,2'-Isopropylidenediphenol
;
_journal_coeditor_code           GA1119
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o162
_journal_page_last               o164
_journal_paper_doi               10.1107/S0108270106004070
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H16 O2'
_chemical_formula_moiety         'C15 H16 O2'
_chemical_formula_sum            'C15 H16 O2'
_chemical_formula_weight         228.28
_chemical_name_common            2,2'-isopropylidenediphenol
_chemical_name_systematic
;
2,2'-Isopropylidenediphenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0320(10)
_cell_length_b                   10.419(2)
_cell_length_c                   17.017(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    288.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     1246.8(4)
_computing_cell_refinement       KM4B8
_computing_data_collection       'KM4B8 (Ga\/ldecki et al., 1996)'
_computing_data_reduction        KM4B8
_computing_molecular_graphics
'PLATON (Spek,2000) and MERCURY1.4 (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      288.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kuma KM-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         4.98
_diffrn_standards_decay_%        1.89
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       table
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.091
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0439P)^2^+0.0854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1163
_reflns_number_total             1343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1119.cif
_cod_data_source_block           I
_cod_database_code               2015240
_cod_database_fobs_code          2015240