8-Hydroxy-4-methyl-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin
Senthil Kumar; Kandasamy Chinnakali; Kandasamy Sivakumar; Hoong-Kun Fun; Kamaraj Sriraghavan; Acta Crystallographica Section C 53 (1997) 1854–1855; doi:10.1107/S0108270197011451

data_2006789
_publ_section_title
;
 8-Hydroxy-4-methyl-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1854
_journal_page_last               1855
_journal_paper_doi               10.1107/S0108270197011451
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H18 O3 S'
_chemical_formula_sum            'C20 H18 O3 S'
_chemical_formula_weight         338.40
_chemical_name_systematic
;
4-Methyl-8-hydroxy-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin
;
_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                 93.433(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3861(6)
_cell_length_b                   11.1410(11)
_cell_length_c                   27.411(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      5.29
_cell_volume                     1641.9(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4309
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0659P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.118
_refine_ls_wR_factor_obs         .102
_reflns_number_observed          2236
_reflns_number_total             2899
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1193.cif
_cod_data_source_block           kc3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0659P)^2^] 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^)+(0.0659P)^2^]
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        1641.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006789