A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate
Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto; Acta Crystallographica Section B 74 (2018) 304–310; doi:10.1107/S2052520618007023

data_2108255
_publ_section_title
;
 A crystallographic and thermal study of pridinol mesylate and its
 monohydrated solvate
;
_journal_coeditor_code           LO5027SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              304
_journal_page_last               310
_journal_paper_doi               10.1107/S2052520618007023
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C20 H26 N O,  C H3 O3 S'
_chemical_formula_sum            'C21 H29 N O4 S'
_chemical_formula_weight         391.51
_chemical_name_common
;
Pridinol mesylate
;
_chemical_name_systematic
;
1,1-Di\#173;phenyl-3-piperidino-1-propanol, methanesulfonate.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 94.357(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7198(2)
_cell_length_b                   20.996(8)
_cell_length_c                   10.9186(3)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.02
_cell_measurement_theta_min      1.90
_cell_volume                     1993.2(8)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL   (Sheldrick, 2008)'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Oxford Diffraction Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8157
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.261
_diffrn_reflns_theta_min         3.737
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
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_exptl_absorpt_process_details
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4393
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.5916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3300
_reflns_number_total             4393
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_fobs_code          2108255
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_shelx_res_checksum              33951
_shelx_hkl_checksum              81578