5-Fluoro-6'<i>H</i>,7'<i>H</i>,8'<i>H</i>-spiro[indoline-3,7'-pyrano[3,2-<i>c</i>:5,6-<i>c</i>']di-1-benzopyran]-2,6',8'-trione
Almansour, Abdulrahman I.; Kumar, Raju Suresh; Arumugam, Natarajan; Devi Shree, P.; Suresh, J.; Acta Crystallographica Section E 68 (2012) o744–; doi:10.1107/S1600536812006332

data_2234016
_publ_section_title
;
 5-Fluoro-6'<i>H</i>,7'<i>H</i>,8'<i>H</i>-spiro[indoline-3,7'-pyrano[3,2-<i>c</i>:5,6-<i>c</i>']di-1-benzopyran]-2,6',8'-trione
;
_journal_coeditor_code           TK5055
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o744
_journal_paper_doi               10.1107/S1600536812006332
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H12 F N O6'
_chemical_formula_moiety         'C26 H12 F N O6'
_chemical_formula_sum            'C26 H12 F N O6'
_chemical_formula_weight         453.37
_chemical_name_systematic
;
5-Fluoro-6'<i>H</i>,7'<i>H</i>,8'<i>H</i>-spiro[indoline-3,7'-
pyrano[3,2-<i>c</i>:5,6-<i>c</i>']di-1-benzopyran]-2,6',8'-trione
;
_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           SHELXL97
_cell_angle_alpha                113.3740(10)
_cell_angle_beta                 94.9220(10)
_cell_angle_gamma                100.2950(10)
_cell_formula_units_Z            2
_cell_length_a                   7.82620(10)
_cell_length_b                   10.92780(10)
_cell_length_c                   12.4067(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     943.77(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15720
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4486
_reflns_number_total             5504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5055.cif
_cod_data_source_block           I
_cod_database_code               2234016
_cod_database_fobs_code          2234016