1-Methoxy-5,6-methylenedioxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydroisobenzofuran
Hibbs, D. E.; Hursthouse, M. B.; Malik, K. M. A.; Ward, R. S.; Pelter, A.; Qianrong, L.; Acta Crystallographica Section C 51 (1995) 1891–1893; doi:10.1107/S0108270195004689

data_2003873
_publ_section_title
1-Methoxy-5,6-methylenedioxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydroisobenzofuran
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1891
_journal_page_last               1893
_journal_paper_doi               10.1107/S0108270195004689
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         C~19~H~20~O~7~
_chemical_formula_sum            'C19 H20 O7'
_chemical_formula_weight         360.35
_chemical_melting_point          403.1(10)
_chemical_name_systematic
;
1-Methoxy-3-(3'4'5'-trimethoxyphenyl)-5,6-methylenedioxy-1,3-
dihydroisobenzofuran
;
_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-93
_cell_angle_alpha                90.00
_cell_angle_beta                 107.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.307(3)
_cell_length_b                   7.0180(10)
_cell_length_c                   17.014(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    140.0(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.51
_cell_volume                     1742.1(8)
_computing_cell_refinement       REFINE
_computing_data_collection       MADONL
_computing_data_reduction        ABSURD
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;Delft Instruments FAST area detector diffractometer with rotating anode
 source
;
_diffrn_measurement_method
'Measurement method: Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0292
_diffrn_reflns_av_sigmaI/netI    0.1547
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -013
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -07
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -014
_diffrn_reflns_number            4756
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    .105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         .128
_refine_diff_density_min         -0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .520
_refine_ls_goodness_of_fit_obs   .515
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.520
_refine_ls_restrained_S_obs      0.515
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_obs          .0363
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1137
_refine_ls_wR_factor_obs         .0852
_reflns_number_observed          1515
_reflns_number_total             2514
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1006.cif
_cod_data_source_block           93src085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '129-131\%C' was changed to
'403.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~^2^)]' 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^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1742.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003873