5-Methylspiro[indoline-3,7'-[6<i>H</i>,7<i>H</i>,8<i>H</i>]pyrano[3,2-<i>c</i>:5,6-<i>c</i>']di[1]benzopyran]-2,6',8'-trione chloroform hemisolvate
Almansour, Abdulrahman I.; Kumar, Raju Suresh; Arumugam, Natarajan; Vishnupriya, R.; Suresh, J.; Acta Crystallographica Section E 68 (2012) o1194–; doi:10.1107/S1600536812012020

data_2234428
_publ_section_title
;
 5-Methylspiro[indoline-3,7'-[6<i>H</i>,7<i>H</i>,8<i>H</i>]pyrano[3,2-<i>c</i>:5,6-<i>c</i>']di[1]benzopyran]-2,6',8'-trione
 chloroform hemisolvate
;
_journal_coeditor_code           TK5070
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1194
_journal_paper_doi               10.1107/S1600536812012020
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H15 N O6, 0.5C H Cl3'
_chemical_formula_moiety         'C27 H15 N O6, 0.5(C H Cl3)'
_chemical_formula_sum            'C27.5 H15.5 N O6 cl1.5'
_chemical_formula_weight         509.08
_chemical_name_systematic
;
5-Methylspiro[indoline-3,7'-[6<i>H</i>,7<i>H</i>,8<i>H</i>]pyrano[3,2-
<i>c</i>:5,6-<i>c</i>']di[1]benzopyran]-2,6',8'-trione chloroform hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9341(2)
_cell_length_b                   19.1498(4)
_cell_length_c                   12.8279(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     2430.75(8)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30555
_diffrn_reflns_theta_full        30.96
_diffrn_reflns_theta_max         30.96
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_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    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0634P)^2^+2.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                5443
_reflns_number_total             7646
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27.5 H15.5 cl1.5 N O6'
_cod_database_code               2234428
_cod_database_fobs_code          2234428