3,9-Dimethoxy-6a,11a-dihydro-6<i>H</i>-benzo[4,5]furo[3,2-<i>c</i>]chromene-4,10-diol monohydrate
Aree, Thammarat; Tip-pyang, Santi; Paramapojn, Sompol; Chaichit, Narongsak; Acta Crystallographica Section E 59 (2003) o381–o383; doi:10.1107/S1600536803004227

data_2201888
_publ_section_title
;3,9-Dimethoxy-6a,11a-dihydro-6<i>H</i>-benzo[4,5]furo[3,2-<i>c</i>]chromene-4,10-diol
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o381
_journal_page_last               o383
_journal_paper_doi               10.1107/S1600536803004227
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H16 O6, H2 O'
_chemical_formula_moiety         'C17 H16 O6, H2 O'
_chemical_formula_sum            'C17 H18 O7'
_chemical_formula_weight         334.31
_chemical_melting_point          429.0(10)
_chemical_name_common            'Melilotocarpan D monohydrate'
_chemical_name_systematic
;
3,9-Dimethoxy-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-4,10-diol
monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 puls manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9036(2)
_cell_length_b                   12.3647(3)
_cell_length_c                   9.50540(10)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.18
_cell_volume                     797.92(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1996) and SAINT'
_computing_molecular_graphics
'PLATON (Spek, 1990) and ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PLATON and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5907
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0697P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2036
_reflns_number_total             2412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '428--430' was changed to '429.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '428--430' was changed to '429.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201888
_cod_database_fobs_code          2201888