Dimethyl 2-(3-amino-4-oxo-4<i>H</i>-benzo[<i>f</i>]thieno[3,4-<i>c</i>]chromen-1-yl)fumarate
Döpp, Dietrich; Sopbue Fondjo, Emmanuel; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 62 (2006) o4095–o4097; doi:10.1107/S1600536806033460

data_2210069
_publ_section_title
;Dimethyl
 2-(3-amino-4-oxo-4<i>H</i>-benzo[<i>f</i>]thieno[3,4-<i>c</i>]chromen-1-yl)fumarate
;
_journal_coeditor_code           AT2089
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4095
_journal_page_last               o4097
_journal_paper_doi               10.1107/S1600536806033460
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H15 N O6 S'
_chemical_formula_moiety         'C21 H15 N O6 S'
_chemical_formula_sum            'C21 H15 N O6 S'
_chemical_formula_weight         409.40
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.400(10)
_cell_angle_beta                 91.500(10)
_cell_angle_gamma                93.710(10)
_cell_formula_units_Z            2
_cell_length_a                   7.718(8)
_cell_length_b                   9.451(11)
_cell_length_c                   13.058(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     895.4(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4 rotating anode'
_diffrn_measurement_method       '\w 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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3903
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.311
_refine_ls_extinction_coef       0.0040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                3223
_reflns_number_total             3901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2089.cif
_cod_data_source_block           IV
_cod_database_code               2210069
_cod_database_fobs_code          2210069