(±)-4,6-Dimethoxy-3-(trichloromethyl)isobenzofuran-1(3<i>H</i>)-one
Saeed, Aamer; Flörke, Ulrich; Acta Crystallographica Section E 63 (2007) o4332–o4332; doi:10.1107/S1600536807049409

data_2215877
_publ_section_title
;
 (+-)-4,6-Dimethoxy-3-(trichloromethyl)isobenzofuran-1(3<i>H</i>)-one
;
_journal_coeditor_code           DN2237
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4332
_journal_page_last               o4332
_journal_paper_doi               10.1107/S1600536807049409
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H9 Cl3 O4'
_chemical_formula_moiety         'C11 H9 Cl3 O4'
_chemical_formula_sum            'C11 H9 Cl3 O4'
_chemical_formula_weight         311.53
_chemical_name_systematic
;
(+-)-4,6-Dimethoxy-3-(trichloromethyl)isobenzofuran-1(3<i>H</i>)-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.478(3)
_cell_length_b                   17.100(4)
_cell_length_c                   12.084(3)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.55
_cell_volume                     2545.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21365
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2580
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.8235
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0462P)^2^+0.9873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                5282
_reflns_number_total             6059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2237.cif
_cod_data_source_block           I
_cod_original_cell_volume        2545.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215877
_cod_database_fobs_code          2215877