(2<i>SR</i>,3<i>RS</i>)-Benzyl[4-chloro-1-(4-chlorophenyl)-1-methoxycarbonyl-2-butyl]ammonium chloride
Kaupang, Åsmund; Bolsønes, Marianne; Gamadeku, Thywill; Hansen, Tore; Hennum, Martin Johanson; Görbitz, Carl Henrik; Acta Crystallographica Section E 64 (2008) o2038–; doi:10.1107/S1600536808030742

data_2219601
_publ_section_title
;(2<i>SR</i>,3<i>RS</i>)-Benzyl[4-chloro-1-(4-chlorophenyl)-1-methoxycarbonyl-2-butyl]ammonium
 chloride
;
_journal_coeditor_code           HB2801
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2038
_journal_paper_doi               10.1107/S1600536808030742
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H22 Cl2 N O2 +, Cl -'
_chemical_formula_moiety         'C19 H22 Cl2 N O2 +, Cl -'
_chemical_formula_sum            'C19 H22 Cl3 N O2'
_chemical_formula_weight         402.73
_chemical_name_systematic
;
(2SR,3RS)-Benzyl[4-chloro-1-(4-chlorophenyl)-1-methoxycarbonyl-
2-butyl]ammonium chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.954(3)
_cell_angle_beta                 93.925(3)
_cell_angle_gamma                103.015(3)
_cell_formula_units_Z            2
_cell_length_a                   9.263(2)
_cell_length_b                   10.432(3)
_cell_length_c                   11.490(3)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.01
_cell_volume                     954.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method
'sets of exposures each taken over 0.5\% \w rotation'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8767
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.097P)^2^+0.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                3320
_reflns_number_total             4422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2801.cif
_cod_data_source_block           I
_cod_database_code               2219601
_cod_database_fobs_code          2219601