Methyl 1'-(2-hydroxy-1,3-dioxoindan-2-yl)-1,3-dioxoindane-2-spiro-3'-pyrrolizidine-1'-carboxylate
S. Murugavel; P. Ramesh; A. SubbiahPandi; E. Ramesh; R. Raghunathan; Acta Crystallographica Section E 63 (2007) o3610–o3610; doi:10.1107/S160053680703560X

data_2214590
_publ_section_title
;Methyl
 1'-(2-hydroxy-1,3-dioxoindan-2-yl)-1,3-dioxoindane-2-spiro-3'-pyrrolizidine-1'-carboxylate
;
_journal_coeditor_code           CI2413
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3610
_journal_page_last               o3610
_journal_paper_doi               10.1107/S160053680703560X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H21 N O7'
_chemical_formula_moiety         'C26 H21 N O7'
_chemical_formula_sum            'C26 H21 N O7'
_chemical_formula_weight         459.44
_chemical_name_common
;
Indane-1,3-dione Spiro(2,2')-4'-methoxy carbonyl
3'-(2-hydroxy-indane-1,3-dione) pyrrolizidine
;
_chemical_name_systematic
;
Methyl 1'-(2-hydroxy-1,3-dioxoindan-2-yl)-1,3-dioxoindane-2-
spiro-3'-pyrrolizidine-1-carboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.291(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.580(5)
_cell_length_b                   7.6690(15)
_cell_length_c                   14.868(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.98
_cell_measurement_theta_min      2.29
_cell_volume                     4392.1(14)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4055
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.00074(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0495
_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^)+(0.1055P)^2^+3.9632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3118
_reflns_number_total             3994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2413.cif
_cod_data_source_block           I
_cod_original_cell_volume        4392.0(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214590
_cod_database_fobs_code          2214590