(–)-Argemonine hemihydrate
Nečas, Marek; Dostál, Jiří; Slavík, Jiří; Acta Crystallographica Section C 57 (2001) 66–67; doi:10.1107/S010827010001252X

data_2011736
_publ_section_title
;
 (--)-Argemonine hemihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              66
_journal_page_last               67
_journal_paper_doi               10.1107/S010827010001252X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C21 H25 N O4, 0.5H2 O'
_chemical_formula_moiety         'C21 H25 N O4, 0.5H2 O'
_chemical_formula_sum            'C21 H26 N O4.5'
_chemical_formula_weight         364.43
_chemical_name_common            '(-)-Argemonine hemihydrate'
_chemical_name_systematic
;
(6S,12S)-2,3,8,9-tetramethoxy-13-methyl-13-
azadibenzo[b,f]bicyclo[3.3.1]nona-2,6-diene hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.169(4)
_cell_length_b                   9.801(2)
_cell_length_c                   12.726(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      11.01
_cell_volume                     1810.8(10)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1992)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .929
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .0149
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal bipyramid'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .50
_refine_diff_density_max         .229
_refine_diff_density_min         -.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .028
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.4286P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                2201
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sx1108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1810.8(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C21 H26 N1 O4.5'
_cod_database_code               2011736