1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
Thiruvalluvar, A.; Chithiravel, R.; Muthusubramanian, S.; Butcher, R. J.; Acta Crystallographica Section E 70 (2014) o122–o123; doi:10.1107/S160053681400018X

data_2240741
_publ_section_title
;
 1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
;
_journal_coeditor_code           SU2686
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o122
_journal_page_last               o123
_journal_paper_doi               10.1107/S160053681400018X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H30 O2'
_chemical_formula_moiety         'C26 H30 O2'
_chemical_formula_structural     'C26 H30 O2'
_chemical_formula_sum            'C26 H30 O2'
_chemical_formula_weight         374.50
_chemical_melting_point          373(2)
_chemical_name_common            pentane-1,5-diol
_chemical_name_systematic
;
1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.6205(5)
_cell_length_b                   14.6205(5)
_cell_length_c                   20.2672(6)
_cell_measurement_reflns_used    10976
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.8667
_cell_measurement_theta_min      3.2114
_cell_volume                     3751.9(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35176
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.936
_diffrn_reflns_theta_min         3.218
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), using a multifaceted crystal
model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details
;
Flack parameter determined using 2073 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+0.2294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                5765
_reflns_number_total             7200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2686sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3751.9(3)
_cod_database_code               2240741
_cod_database_fobs_code          2240741