1-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]-2-naphthol ethanol solvate
Rashidi Ranjbar, Parviz; Abbasi, Alireza; Vafakish, Bahareh; Fischer, Andreas; Acta Crystallographica Section E 63 (2007) o2093–o2094; doi:10.1107/S1600536807010033

data_2213390
_publ_section_title
;
 1-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]-2-naphthol ethanol solvate
;
_journal_coeditor_code           HK2191
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2093
_journal_page_last               o2094
_journal_paper_doi               10.1107/S1600536807010033
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H20 O2, C2 H6 O'
_chemical_formula_moiety         'C27 H20 O2, C2 H6 O'
_chemical_formula_sum            'C29 H26 O3'
_chemical_formula_weight         422.5
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.20(2)
_cell_angle_beta                 78.20(2)
_cell_angle_gamma                73.872(15)
_cell_formula_units_Z            2
_cell_length_a                   8.691(2)
_cell_length_b                   10.8185(13)
_cell_length_c                   12.492(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      8.5
_cell_volume                     1100.6(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'maXus (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22213
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0615P)^2^+0.6659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3736
_reflns_number_total             5033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2191.cif
_cod_data_source_block           I
_cod_database_code               2213390
_cod_database_fobs_code          2213390