Racemic (1,4-dioxan-2-yl)diphenylmethanol
Hsiao, Tomi; Buchanan, Robert M.; Mashuta, Mark S.; Acta Crystallographica Section C 67 (2011) o129–o130; doi:10.1107/S0108270111008419

data_2018044
_publ_section_title
;
 Racemic (1,4-dioxan-2-yl)diphenylmethanol
;
_journal_coeditor_code           OV3002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o129
_journal_page_last               o130
_journal_paper_doi               10.1107/S0108270111008419
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H18 O3'
_chemical_formula_moiety         'C17 H18 O3'
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_melting_point          387
_chemical_name_systematic        (1,4-Dioxan-2-yl)diphenylmethanol
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (2010)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.016(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9108(8)
_cell_length_b                   10.5408(5)
_cell_length_c                   10.3022(7)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5215
_cell_measurement_theta_min      4.2825
_cell_volume                     1398.59(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2836
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Oxford GEMINI CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4014
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         5.42
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.140
_refine_ls_abs_structure_details
'Hooft <i>et al.</i> (2008), with 723 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0319P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                1805
_reflns_number_total             2064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3002.cif
_cod_data_source_block           I
_cod_original_cell_volume        1398.59(14)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2018044
_cod_database_fobs_code          2018044