[3-Hydroxymethyl-1,4-bis(4-methylphenyl)naphthalen-2-yl]methanol
Narayanan, P.; Sethusankar, K.; Nandakumar, Meganathan; Mohanakrishnan, Arasambattu K.; Acta Crystallographica Section E 67 (2011) o931–; doi:10.1107/S160053681100986X

data_2229742
_publ_section_title
;
 [3-Hydroxymethyl-1,4-bis(4-methylphenyl)naphthalen-2-yl]methanol
;
_journal_coeditor_code           LD2002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o931
_journal_paper_doi               10.1107/S160053681100986X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H24 O2'
_chemical_formula_moiety         'C26 H24 O2'
_chemical_formula_sum            'C26 H24 O2'
_chemical_formula_weight         368.45
_chemical_name_systematic
;
[3-Hydroxymethyl-1,4-bis(4-methylphenyl)naphthalen-2-yl]methanol
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.723(2)
_cell_angle_beta                 81.870(2)
_cell_angle_gamma                78.108(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3525(3)
_cell_length_b                   10.0192(4)
_cell_length_c                   16.4654(7)
_cell_measurement_reflns_used    3910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      0.998
_cell_volume                     996.80(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19109
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.2321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3061
_reflns_number_total             3910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        996.80(7)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2229742
_cod_database_fobs_code          2229742