Methyl 4-(4-bromoanilino)-2',5-dioxo-5<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate
Gangadharan, Rajeswari; Kiruthika, Selvarangam E.; Sethusankar, K.; Perumal, P. T.; Acta Crystallographica Section E 70 (2014) o210–o211; doi:10.1107/S1600536814001329

data_2239010
_publ_section_title
;
 Methyl
 4-(4-bromoanilino)-2',5-dioxo-5<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate
;
_journal_coeditor_code           SU2688
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o210
_journal_page_last               o211
_journal_paper_doi               10.1107/S1600536814001329
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H13 Br N2 O5'
_chemical_formula_moiety         'C19 H13 Br N2 O5'
_chemical_formula_sum            'C19 H13 Br N2 O5'
_chemical_formula_weight         429.21
_chemical_name_systematic
'Methyl 4-(4-bromoanilino)-2',5-dioxo-5<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate'
_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_method           SHELXL-97
_cell_angle_alpha                81.565(5)
_cell_angle_beta                 81.944(5)
_cell_angle_gamma                76.183(5)
_cell_formula_units_Z            2
_cell_length_a                   7.845(5)
_cell_length_b                   8.365(5)
_cell_length_c                   13.703(5)
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.52
_cell_volume                     858.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008)  and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0509P)^2^+0.0269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3611
_reflns_number_total             5243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2688sup1.cif
_cod_data_source_block           I
_cod_database_code               2239010
_cod_database_fobs_code          2239010