Crystal structure of 2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione, C17H11NO4, a triclinic polymorph
Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 29–; doi:

data_8102213
_publ_section_title
;
 Crystal structure of
 2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione,
 C17H11NO4, a triclinic polymorph
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              29
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C17 H11 N O4'
_chemical_formula_structural     'C17 H11 N O4'
_chemical_formula_sum            'C17 H11 N O4'
_chemical_formula_weight         293.27
_chemical_name_systematic
;
2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione
;
_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
_audit_creation_date             2007-05-31
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.183(8)
_cell_angle_beta                 104.654(7)
_cell_angle_gamma                109.326(7)
_cell_formula_units_Z            2
_cell_length_a                   6.9911(10)
_cell_length_b                   8.4863(11)
_cell_length_c                   11.8735(15)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.6
_cell_volume                     628.82(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku AFC12 & SATURN724'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4067
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.045
_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^)+(0.0360P)^2^+0.4236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2439
_reflns_number_total             2576
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-2142.cff
_cod_data_source_block           global
_cod_database_code               8102213