A C(10)-Oxygenated <i>ABC</i>-Ring Analogue of Paclitaxel (Taxol^T^^M^)
Banwell, M. G.; Hockless, D. C. R.; Peters, S. C.; Acta Crystallographica Section C 52 (1996) 1832–1834; doi:10.1107/S0108270195015332

data_2005186
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institulte of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
;
 A C(10)-Oxygenated <i>ABC</i>-Ring Analogue of Paclitaxel
 (Taxol^T^^M^)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1832
_journal_page_last               1834
_journal_paper_doi               10.1107/S0108270195015332
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C19 H20 Br N O6, 0.5C3 H8 O'
_chemical_formula_sum            'C20.5 H24 Br N O6.5'
_chemical_formula_weight         468.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                80.06(2)
_cell_angle_beta                 86.19(2)
_cell_angle_gamma                72.030(10)
_cell_formula_units_Z            2
_cell_length_a                   7.623(2)
_cell_length_b                   9.046(2)
_cell_length_c                   15.768(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      48.5
_cell_volume                     1018.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY, DIRDIF92 (Beurskens et al., 1992)'
_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  0.051
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3247
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type
'empirical, using azimuthal (\y) scan data (North, Phillips, & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       plate
_exptl_crystal_F_000             482.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2704
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         0.0390
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.010F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0461
_reflns_number_observed          2704
_reflns_number_total             3022
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ta1059.cif
_cod_data_source_block           MGB11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.010F~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^)+(0.010F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1018.7(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C20.50 H24 Br N O6.50 '
_cod_database_code               2005186