Pinaverium bromide
Rousselin, Yoann; Clavel, Alexandre; IUCrData 9 (2024) x240653–; doi:10.1107/S2414314624006539

data_1572307
_publ_section_title
;
 Pinaverium bromide
;
_journal_coeditor_code           BH4086
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240653
_journal_paper_doi               10.1107/S2414314624006539
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C26 H41 Br N O4 +, Br -'
_chemical_formula_moiety         'C26 H41 Br N O4 +, Br -'
_chemical_formula_sum            'C26 H41 Br2 N O4'
_chemical_formula_weight         591.42
_chemical_name_common
;
Pinaverium bromide
;
_chemical_name_systematic
'4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl}morpholin-4-ium bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V137 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_cell_angle_alpha                90
_cell_angle_beta                 99.265(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4966(6)
_cell_length_b                   8.8166(3)
_cell_length_c                   18.9475(7)
_cell_measurement_reflns_used    9547
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      66.526
_cell_measurement_theta_min      3.300
_cell_volume                     2719.85(17)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX5 (Bruker, 2023)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP (Burnett & Johnson, 1996); Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Ag/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            103023
_diffrn_reflns_theta_full        66.653
_diffrn_reflns_theta_max         66.653
_diffrn_reflns_theta_min         2.363
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  0.5984
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.569
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.590
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9273
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+2.6359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                9063
_reflns_number_total             9273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4086.cif
_cod_data_source_block           I
_cod_original_cell_volume        2719.84(17)
_cod_database_code               1572307
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.783
_shelx_hkl_checksum              27574
_shelx_res_checksum              54170