Two diastereomers of 9-(2,6-dichlorophenyl)-4a-hydroxy-3,3,6,6-tetramethyl-1,2,3,4,4a,5,6,7,8,9a-decahydroxanthene-1,8-dione in the same crystal
Bolte, Michael; Degen, Alexander; Rühl, Stephan; Acta Crystallographica Section C 57 (2001) 444–445; doi:10.1107/S0108270101000063

data_2011912
_publ_section_title
;Two diastereomers of
 9-(2,6-dichlorophenyl)-4a-hydroxy-3,3,6,6-tetramethyl-1,2,3,4,4a,5,6,7,8,9a-decahydroxanthene-1,8-dione
 in the same crystal
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              444
_journal_page_last               445
_journal_paper_doi               10.1107/S0108270101000063
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C23 H26 Cl2 O4'
_chemical_formula_sum            'C23 H26 Cl2 O4'
_chemical_formula_weight         437.34
_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           SHELXL-97
_cell_angle_alpha                74.500(10)
_cell_angle_beta                 90.160(10)
_cell_angle_gamma                65.500(10)
_cell_formula_units_Z            4
_cell_length_a                   11.936(3)
_cell_length_b                   12.969(4)
_cell_length_c                   16.204(5)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     2180.9(11)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0785
_diffrn_reflns_av_sigmaI/netI    .1076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27336
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         307
_exptl_absorpt_coefficient_mu    .324
_exptl_absorpt_correction_T_max  .8813
_exptl_absorpt_correction_T_min  .8679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .843
_refine_diff_density_min         -.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .916
_refine_ls_R_factor_all          .1534
_refine_ls_R_factor_gt           .0787
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2414
_reflns_number_gt                5279
_reflns_number_total             9912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1447.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011912
_cod_database_fobs_code          2011912