2,3-Dihydro-8-hydroxy-5,7-dimethoxy-2-phenyl-4<i>H</i>-1-benzopyran-4-one and 3,3,6-Tribromo-2,3-dihydro-8-hydroxy-5,7-dimethoxy-2-phenyl-4<i>H</i>-1-benzopyran-4-one
Kan Chantrapromma; Vatcharee Seechamnanturakit; Chaveng Pakawatchai; Suchada Chantrapromma; Kandasamy Chinnakali; Hoong-Kun Fun; Acta Crystallographica Section C 54 (1998) IUC9800001–; doi:10.1107/S0108270198099843

data_2007033
_publ_section_title
;2,3-Dihydro-8-hydroxy-5,7-dimethoxy-2-phenyl-4<i>H</i>-1-benzopyran-4-one and
 3,3,6-Tribromo-2,3-dihydro-8-hydroxy-5,7-dimethoxy-2-phenyl-4<i>H</i>-1-benzopyran-4-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800001
_journal_paper_doi               10.1107/S0108270198099843
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H13 Br3 O5'
_chemical_formula_sum            'C17 H13 Br3 O5'
_chemical_formula_weight         537.00
_chemical_name_systematic
;
2,3-Dihydro-8-hydroxy-5,7-dimethoxy-3,3,6-tribromo-2-phenyl-4H-1-benzopyran-
4-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.945(3)
_cell_length_b                   8.664(2)
_cell_length_c                   47.029(9)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.544
_cell_measurement_theta_min      5.016
_cell_volume                     3644.7(16)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 1990)'
_computing_publication_material
; SHELXL-93 (Sheldrick, 1993)
  PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.1650
_diffrn_reflns_av_sigmaI/netI    0.2047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            10365
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.665
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   'empirical \y scans(Siemens, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_description       slab
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.821
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.833
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_obs          .0826
_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^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2357
_refine_ls_wR_factor_obs         .1958
_reflns_number_observed          1432
_reflns_number_total             4195
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0028.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] 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^)+(0.1106P)^2^+0.0000P] 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        3644.6(14)
_cod_database_code               2007033