(±)-<i>trans</i>-6,7-Dimethoxy-1-oxo-3-(2-thienyl)isochroman-4-carboxylic acid
Akkurt, Mehmet; Baktır, Zeliha; Bogdanov, Milen G.; Svinyarov, Ivan V.; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o1377–; doi:10.1107/S1600536809018844

data_2222074
_publ_section_title
;
 (+-)-<i>trans</i>-6,7-Dimethoxy-1-oxo-3-(2-thienyl)isochroman-4-carboxylic
 acid
;
_journal_coeditor_code           IM2117
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1377
_journal_paper_doi               10.1107/S1600536809018844
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H14 O6 S'
_chemical_formula_moiety         'C16 H14 O6 S'
_chemical_formula_sum            'C16 H14 O6 S'
_chemical_formula_weight         334.34
_chemical_name_systematic
;(+-)-<i>trans</i>-6,7-Dimethoxy-1-oxo-3-(2-thienyl)isochroman-4-carboxylic
 acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.441(6)
_cell_angle_beta                 81.127(6)
_cell_angle_gamma                72.958(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3369(6)
_cell_length_b                   8.4587(6)
_cell_length_c                   11.9143(9)
_cell_measurement_reflns_used    16761
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.57
_cell_volume                     777.59(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8329
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.2422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2663
_reflns_number_total             3229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2117.cif
_cod_data_source_block           I
_cod_original_cell_volume        777.60(10)
_cod_database_code               2222074
_cod_database_fobs_code          2222074