Crystal structure of ethyl 5′′-fluoro-2′′,3-dioxo-6′,7′,8′,8a'-tetrahydro-2′H,3H,5′H-dispiro[benzo[b]thiophene-2,1′-indolizine-3′,3′′-indoline]-2′-carboxylate
Raja, R.; Govindaraj, J.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o156–; doi:10.1107/S2056989015002121

data_2019855
_publ_section_title
;
 Crystal structure of ethyl
 5&#x2032;&#x2032;-fluoro-2&#x2032;&#x2032;,3-dioxo-6&#x2032;,7&#x2032;,8&#x2032;,8a'-tetrahydro-2&#x2032;H,3H,5&#x2032;H-dispiro[benzo[b]thiophene-2,1&#x2032;-indolizine-3&#x2032;,3&#x2032;&#x2032;-indoline]-2&#x2032;-carboxylate
;
_journal_coeditor_code           SU5063
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o156
_journal_paper_doi               10.1107/S2056989015002121
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H23 F N2 O4 S'
_chemical_formula_moiety         'C25 H23 F N2 O4 S'
_chemical_formula_sum            'C25 H23 F N2 O4 S'
_chemical_formula_weight         466.51
_chemical_name_common
;
Ethyl 5''-fluoro-2'',3-dioxo-1'',2',2'',5',6',7',8',8'a-\
octahydro-3<i>H</i>-dispiro[1-benzothiophene-2,1'-indolizine-3',3''-\
indole]-2'-carboxylate
;
_chemical_name_systematic
;
Ethyl 5''-fluoro-2'',3-dioxo-6',7',8',8a'-tetrahydro-\
2'<i>H</i>,3<i>H</i>,5'<i>H</i>-dispiro[benzo[<i>b</i>]thiophene-2,1'-\
indolizine-3',3''-indoline]-2'-carboxylate
;
_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   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 116.463(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.877(2)
_cell_length_b                   11.8999(19)
_cell_length_c                   15.426(4)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.64
_cell_volume                     2280.5(8)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32121
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.9467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.3589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3652
_reflns_number_total             4784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5063sup1.cf
_cod_data_source_block           I
_cod_database_code               2019855
_cod_database_fobs_code          2019855
_shelx_hkl_checksum              69122
_shelx_res_checksum              68852
_shelxl_version_number           2014/6