11-(2-Chloro-2-propenyl)-5,11-dihydroxy-2-methylanthra[1,2-<i>b</i>]furan-6(11<i>H</i>)-one
Cambie, Richard C.; Milbank, Jared B. J.; Rickard, Clifton E. F.; Rutledge, P. Stewart; Acta Crystallographica Section C 53 (1997) 1102–1103; doi:10.1107/S0108270197004289

data_2006419
_publ_section_title
11-(2-Chloro-2-propenyl)-5,11-dihydroxy-2-methylanthra[1,2-<i>b</i>]furan-6(11<i>H</i>)-one
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1102
_journal_page_last               1103
_journal_paper_doi               10.1107/S0108270197004289
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C20 H15 Cl O4'
_chemical_formula_moiety         'C20 H15 Cl O4'
_chemical_formula_sum            'C20 H15 Cl O4'
_chemical_formula_weight         354.77
_chemical_name_systematic
;
11-(2-chloro-2-propenyl)-5,11-dihydroxy-2-methylanthra[1,2-b]furan-6(11H)-one
;
_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           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 98.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.120(2)
_cell_length_b                   18.280(2)
_cell_length_c                   7.917(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     1592.7(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'SHELXTL (Siemens 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2939
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_obs          .0678
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1112P)^2^+2.3877P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2370
_refine_ls_wR_factor_obs         .1820
_reflns_number_observed          1676
_reflns_number_total             2771
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1287.cif
_cod_data_source_block           jm3031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1112P)^2^+2.3877P] 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^)+(0.1112P)^2^+2.3877P] 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        1592.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006419