3-(3-Methoxybenzoyl)-1',6,6-trimethyl-4,5,6,7-tetrahydrospiro[benzo[<i>b</i>]furan-2(3<i>H</i>),3'(2'<i>H</i>)-1<i>H</i>-indole]-4,2'-dione
D. Gayathri; D. Velmurugan; K. Ravikumar; G. Savitha; P. T. Perumal; Acta Crystallographica Section E 63 (2007) o846–o848; doi:10.1107/S1600536807002590

data_2212006
_publ_section_title
3-(3-Methoxybenzoyl)-1',6,6-trimethyl-4,5,6,7-tetrahydrospiro[benzo[<i>b</i>]furan-2(3<i>H</i>),3'(2'<i>H</i>)-1<i>H</i>-indole]-4,2'-dione
_journal_coeditor_code           AT2209
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o846
_journal_page_last               o848
_journal_paper_doi               10.1107/S1600536807002590
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H25 N O5'
_chemical_formula_moiety         'C26 H25 N O5'
_chemical_formula_sum            'C26 H25 N O5'
_chemical_formula_weight         431.47
_chemical_name_systematic
;
3-(3-Methoxybenzoyl)-1',6,6-trimethyl-4,5,6,7-
tetrahydrospiro[benzo[b]furan-2(3H),3'(2'H)-1H-indole]-4,2'-dione
;
_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                116.1680(10)
_cell_angle_beta                 93.0050(10)
_cell_angle_gamma                111.9250(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4557(8)
_cell_length_b                   11.7500(10)
_cell_length_c                   12.3946(10)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.90
_cell_volume                     1106.90(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0669P)^2^+0.2028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                4353
_reflns_number_total             5046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2209.cif
_cod_data_source_block           I
_cod_database_code               2212006
_cod_database_fobs_code          2212006