Methyl 4-anilino-2',5-dioxo-1',2'-dihydro-5<i>H</i>-spiro[furan-2,3'-indole]-3-carboxylate
Gangadharan, Rajeswari; Sethusankar, K.; Kiruthika, Selvarangam E.; Perumal, P. T.; Acta Crystallographica Section E 69 (2013) o1055–; doi:10.1107/S1600536813014967

data_2238234
_publ_section_title
;
 Methyl
 4-anilino-2',5-dioxo-1',2'-dihydro-5<i>H</i>-spiro[furan-2,3'-indole]-3-carboxylate
;
_journal_coeditor_code           RK2403
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1055
_journal_paper_doi               10.1107/S1600536813014967
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H14 N2 O5'
_chemical_formula_moiety         'C19 H14 N2 O5'
_chemical_formula_sum            'C19 H14 N2 O5'
_chemical_formula_weight         350.32
_chemical_name_systematic
'Methyl 4-anilino-2',5-dioxo-1',2'-dihydro-5<i>H</i>-spiro[furan-2,3'-indole]-3-carboxylate'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.813(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1713(6)
_cell_length_b                   13.6144(7)
_cell_length_c                   10.9602(6)
_cell_measurement_reflns_used    3502
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.37
_cell_volume                     1648.50(15)
_computing_cell_refinement       '<i>SAINT</i>    (Bruker,    2008)'
_computing_data_collection       '<i>APEX2</i>    (Bruker,    2008)'
_computing_data_reduction        '<i>SAINT</i>    (Bruker,    2008)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia,  1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w-- and \f--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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0665P)^2^+0.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3502
_reflns_number_total             5167
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2403.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238234
_cod_database_fobs_code          2238234