Structure of an optically active anthracycline precursor
Kamei, S.; Sakai, Y.; Ohashi, Y.; Adachi, A.; Tanino, K.; Kuwajima, I.; Acta Crystallographica Section C 49 (1993) 1509–1511; doi:10.1107/S0108270193000988

data_2001460
_publ_section_title
;
 Structure of an optically active anthracycline precursor
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1509
_journal_page_last               1511
_journal_paper_doi               10.1107/S0108270193000988
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C28 H26 O6 S'
_chemical_formula_sum            'C28 H26 O6 S'
_chemical_formula_weight         490.570
_chemical_name_systematic
;
  (1S,3S)-3-acetyl-5-methoxy-3-methylthio-1,2,3,4-
 tetrahydronaphthalene-1,8-diyl di(benzoate)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.10(2)
_cell_angle_beta                 102.92(2)
_cell_angle_gamma                96.30(2)
_cell_formula_units_Z            2
_cell_length_a                   10.159(2)
_cell_length_b                   13.533(5)
_cell_length_c                   10.016(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      27.33
_cell_volume                     1251.6(7)
_computing_cell_refinement       'AFC-5 software'
_computing_data_collection
'AFC-5 software (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      296.15
_diffrn_measurement_device       'Rigaku AFC-5R 4-circle diffractometer'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Rigaku Denki rotating Cu anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  2.7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7825
_diffrn_reflns_theta_max         62.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       Prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details
;
  The absolute configulation was assigned from the
  enantiomeric structure which refined with the lower R value.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         6822
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s(F~o~)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0556
_reflns_number_observed          6822
_reflns_number_total             3914
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            as1040.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Adding proper _atom_site_type_symbol data item values instead of
 the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^=\s(F~o~)^2^' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w^-1^=\s(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1251.5(7)
_cod_database_code               2001460