Crystal structure of {[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium benzoate
Sheshadri, S. N.; Nagendra, P.; Siddaraju, B. P.; Hemakumar, K. H.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S.; Acta Crystallographica Section E 71 (2015) o864–o865; doi:10.1107/S2056989015019362

data_2241223
_publ_section_title
;
 Crystal structure of
 {[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium
 benzoate
;
_journal_coeditor_code           SJ5480
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o864
_journal_page_last               o865
_journal_paper_doi               10.1107/S2056989015019362
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H26 N O2 +, C7 H5 O2 -'
_chemical_formula_moiety         'C16 H26 N O2 +, C7 H5 O2 -'
_chemical_formula_sum            'C23 H31 N O4'
_chemical_formula_weight         385.49
_chemical_name_systematic
;
{[2-Hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                75.008(16)
_cell_angle_beta                 89.79(2)
_cell_angle_gamma                76.493(16)
_cell_formula_units_Z            2
_cell_length_a                   9.013(4)
_cell_length_b                   9.767(4)
_cell_length_c                   12.726(6)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.0
_cell_volume                     1050.3(8)
_computing_cell_refinement
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_min         3.024
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3504
_reflns_number_total             5660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5480sup1.cif
_cod_data_source_block           I
_cod_database_code               2241223
_cod_database_fobs_code          2241223
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              5993
_shelx_res_checksum              53398