<i>rac</i>-18-Methoxycoronaridine hydrochloride
Kuehne, Martin E.; Waterman, Rory; Acta Crystallographica Section E 68 (2012) o1041–; doi:10.1107/S1600536812009981

data_2234311
_publ_section_title
;
 <i>rac</i>-18-Methoxycoronaridine hydrochloride
;
_journal_coeditor_code           LD2049
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1041
_journal_paper_doi               10.1107/S1600536812009981
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H29 N2 O3 +, Cl -'
_chemical_formula_moiety         'C22 H29 N2 O3 +, Cl -'
_chemical_formula_sum            'C22 H29 Cl N2 O3'
_chemical_formula_weight         404.92
_chemical_name_common
'<i>rac</i>-18-Methoxycoronaridine hydrochloride'
_chemical_name_systematic
;
(1<i>RS</i>,13<i>RS</i>,17<i>SR</i>)-1-(methoxycarbonyl)-17-(2-methoxyethyl)-
3,13-diazapentacyclo[13.3.1.0^2,10^.0^4,9^.0^13,18^]nonadeca-
2(10),4,6,8-tetraen-13-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.221(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3692(14)
_cell_length_b                   20.161(3)
_cell_length_c                   11.6281(18)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.53
_cell_volume                     2061.1(5)
_computing_cell_refinement       'SAINT  (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT  (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22802
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2620
_reflns_number_total             4374
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234311
_cod_database_fobs_code          2234311