14-<i>O</i>-Benzoyl-8-ethoxybikhaconine and 14-<i>O</i>-Benzoyl-8-methoxybikhaconine
Parvez, Masood; Gul, Waseem; Anwar, Saeed; Acta Crystallographica Section C 54 (1998) 790–792; doi:10.1107/S0108270198000171

data_2007331
_publ_section_title
;
 14-<i>O</i>-Benzoyl-8-ethoxybikhaconine and
 14-<i>O</i>-Benzoyl-8-methoxybikhaconine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              790
_journal_page_last               792
_journal_paper_doi               10.1107/S0108270198000171
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     '0.65(C33 H47 N O8) , 0.35(C34 H49 N O8)'
_chemical_formula_iupac          '0.65C33 H47 N O8, 0.35C34 H49 N O8'
_chemical_formula_structural     '0.65C33 H47 N O8, 0.35C34 H49 N O8'
_chemical_formula_sum            'C33.35 H47.7 N O8'
_chemical_formula_weight         590.63
_chemical_name_common
'14-O-Benzoyl-8-methoxy- and 14-O-Benzoyl-8-ethoxy- Bikhaconines'
_chemical_name_systematic
;
[1\a,6\a,14\a,16\b]-20-ethyl-1,6,16-trimethoxy-4-methoxymethyl-
13-hydroxyaconitane-8,14-diyl 8-methoxy 14-benzoate
and
[1\a,6\a,14\a,16\b]-20-ethyl-1,6,16-trimethoxy-4-methoxymethyl-
13-hydroxyaconitane-8,14-diyl 8-ethoxy 14-benzoate.
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.938(4)
_cell_length_b                   11.876(5)
_cell_length_c                   13.611(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1605.5(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         5.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.270
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   0.990
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5745
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      0.990
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.136P)^2^+0.142P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.171
_refine_ls_wR_factor_obs         .161
_reflns_number_observed          5468
_reflns_number_total             5766
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1415.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.136P)^2^+0.142P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.136P)^2^+0.142P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1605.4(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007331