20-<i>N</i>-Ethyl-1,8,14-trihydroxy-16β,18-dimethoxylycoctonine
Shaheen, Farzana; Ahmad, Manzoor; Anjum, Shazia; Rahman, Azhar Abdul; Fun, Hoong-Kun; Ahmad, Habib; Choudhary, M. Iqbal; Atta-ur-Rahman; Acta Crystallographica Section E 60 (2004) o774–o776; doi:10.1107/S1600536804008189

data_2203614
_publ_section_title
;
 20-<i>N</i>-Ethyl-1,8,14-trihydroxy-16\b,18-dimethoxylycoctonine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o774
_journal_page_last               o776
_journal_paper_doi               10.1107/S1600536804008189
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C23 H37 N O5'
_chemical_formula_moiety         'C23 H37 N O5'
_chemical_formula_sum            'C23 H37 N O5'
_chemical_formula_weight         407.54
_chemical_melting_point          493
_chemical_name_common            Talatisidine
_chemical_name_systematic
;
20-N-Ethyl-1,8,14-trihydroxy-16\b,18-dimethoxylycoctonine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.943(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.189(7)
_cell_length_b                   7.747(2)
_cell_length_c                   13.310(4)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     2139.2(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       slab
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0384P)^2^+3.837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                1965
_reflns_number_total             2033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6183.cif
_cod_data_source_block           I
_cod_original_cell_volume        2139.3(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2203614
_cod_database_fobs_code          2203614