Crystal structure of 2-(1,3-dioxoindan-2-yl)isoquinoline-1,3,4-trione
Ghalib, Raza Murad; Chidan Kumar, C. S.; Hashim, Rokiah; Sulaiman, Othman; Fun, Hoong-Kun; Acta Crystallographica Section E 71 (2015) o6–o7; doi:10.1107/S2056989014025997

data_2240280
_publ_section_title
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 Crystal structure of 2-(1,3-dioxoindan-2-yl)isoquinoline-1,3,4-trione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o6
_journal_page_last               o7
_journal_paper_doi               10.1107/S2056989014025997
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H9 N O5'
_chemical_formula_moiety         'C18 H9 N O5'
_chemical_formula_sum            'C18 H9 N O5'
_chemical_formula_weight         319.26
_chemical_name_systematic
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2-(1,3-Dioxoindan-2-yl)isoquinoline-1,3,4-trione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.60800(10)
_cell_length_b                   13.6849(2)
_cell_length_c                   8.44670(10)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.73
_cell_measurement_theta_min      6.26
_cell_volume                     1425.27(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9639
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.962
_diffrn_reflns_theta_min         6.258
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.5485P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2458
_reflns_number_total             2597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2607sup1.cif
_cod_data_source_block           I
_cod_database_code               2240280
_cod_database_fobs_code          2240280
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.879
_shelx_hkl_checksum              78982
_shelx_res_checksum              26728
_shelxl_version_number           20.13