2-[(2-Hydroxy-2,2-diphenylethyl)(methyl)amino]-<i>N</i>,<i>N</i>-dimethylethanaminium bromide
Gessner, Viktoria H.; Däschlein, Christian; Strohmann, Carsten; Acta Crystallographica Section E 65 (2009) o383–; doi:10.1107/S1600536809002414

data_2220840
_publ_section_title
;2-[(2-Hydroxy-2,2-diphenylethyl)(methyl)amino]-<i>N</i>,<i>N</i>-dimethylethanaminium
 bromide
;
_journal_coeditor_code           IM2095
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o383
_journal_paper_doi               10.1107/S1600536809002414
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H27 N2 O +, Br -'
_chemical_formula_moiety         'C19 H27 N2 O +, Br -'
_chemical_formula_sum            'C19 H27 Br N2 O'
_chemical_formula_weight         379.34
_chemical_name_systematic
;
2-[(2-Hydroxy-2,2-diphenylethyl)(methyl)amino]-<i>N</i>,<i>N</i>-\
dimethylethanaminium bromide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.119(2)
_cell_length_b                   15.515(3)
_cell_length_c                   33.585(7)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.21
_cell_volume                     3709.5(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX 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  0.0635
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            78737
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.6348
_exptl_absorpt_correction_T_min  0.4401
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^+4.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3200
_reflns_number_total             3640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2095.cif
_cod_data_source_block           I
_cod_original_cell_volume        3710.0(10)
_cod_database_code               2220840
_cod_database_fobs_code          2220840