α-Naphthyl Phenyl Pinacols
Mak, Thomas C.W.; Patrick, Brian O.; Rettig, Steven J.; Scheffer, John R.; Trotter, James; Ukpabi, Pauline; Wu, Bo-Mu; Yee, Vivien C.; Acta Crystallographica Section C 54 (1998) 1148–1151; doi:10.1107/S0108270198002777

data_2007520
_publ_section_title
;
 \a-Naphthyl Phenyl Pinacols
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1148
_journal_page_last               1151
_journal_paper_doi               10.1107/S0108270198002777
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C34 H26 O2'
_chemical_formula_sum            'C34 H26 O2'
_chemical_formula_weight         466.58
_chemical_name_systematic
;
5-(1-naphthyl)-3,5-diphenyl-4-oxa-
tricyclo[7.4.0.0^2,6^]trideca-7,9,11,13-tetraen-3-ol
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.072(2)
_cell_length_b                   11.4926(3)
_cell_length_c                   18.9075(7)
_cell_measurement_reflns_used    16563
_cell_measurement_temperature    180
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      1.84
_cell_volume                     2405.9(4)
_computing_cell_refinement       d*TREK
_computing_data_collection       'd*TREK (Molecular Structure Corp., 1997)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      180
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20354
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   'symmetry analysis of redundant data (d*TREK)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      1.27
_exptl_crystal_density_method
;
flotation in aqueous KI, room temperature
;
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                5402
_reflns_number_total             '6629 (Friedel pairs not merged)'
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fg1438.cif
_cod_data_source_block           fg1438b
_cod_original_cell_volume        2405.9(3)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C34 H26 O2 '
_cod_database_code               2007520
_cod_database_fobs_code          2007520