A Possible Synthetic Precursor to the Tropoloisoquinoline Alkaloid Pareirubrine A
Banwell, M. G.; Hockless, D. C. R.; Peters, S. C.; Acta Crystallographica Section C 53 (1997) 109–111; doi:10.1107/S0108270196009092

data_2005900
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra, ACT 0200
Australia
;
_publ_section_title
;
 A Possible Synthetic Precursor to the Tropoloisoquinoline Alkaloid
 Pareirubrine A
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              109
_journal_page_last               111
_journal_paper_doi               10.1107/S0108270196009092
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C21 H23 N O8 , C H Cl3'
_chemical_formula_moiety         'C22 H24 Cl3 N O8'
_chemical_formula_structural     'C22 H24 Cl3 N O8'
_chemical_formula_sum            'C22 H24 Cl3 N O8'
_chemical_formula_weight         536.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.315(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.453(2)
_cell_length_b                   10.149(3)
_cell_length_c                   17.136(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213(1)
_cell_measurement_theta_max      44.4
_cell_measurement_theta_min      30.9
_cell_volume                     2512.9(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction        TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92, DIRDIF94'
_diffrn_ambient_temperature      213.0(10)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  2.81
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4164
_diffrn_reflns_theta_max         60.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type
;Semi-empirical using azimuthal (\y) scan data (North, Phillips, & Mathews,
 1968)
;
_exptl_absorpt_process_details
;Semi-empirical using azimuthal (\y) scan data (North, Phillips, & Mathews,
 1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.32
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_refine_ls_extinction_coef       '2(2) x 10^-7^'
_refine_ls_extinction_method
;
Zachariasen (1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   2.175
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0615
_refine_ls_shift/esd_max         0.0860
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.013F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          1700
_reflns_number_total             3986
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ta1095.cif
_cod_data_source_block           MGB12
_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 '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.013F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.013F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2512.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005900