Spiro[5-carbomethoxy-2-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrolidine-3,3'-chroman-4'-one]
M. Nilofar Nissa; V. Rajakannan; Moon-Jib Kim; G. Subramaniyan; R. Raghunathan; D.Velmurugan; Acta Crystallographica Section E 58 (2002) o691–o693; doi:10.1107/S1600536802008942

data_2201208
_publ_section_title
Spiro[5-carbomethoxy-2-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrolidine-3,3'-chroman-4'-one]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o691
_journal_page_last               o693
_journal_paper_doi               10.1107/S1600536802008942
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C28 H27 N O5'
_chemical_formula_moiety         'C28 H27 N O5'
_chemical_formula_sum            'C28 H27 N O5'
_chemical_formula_weight         457.51
_chemical_name_common            Spiropyrrolidine
_chemical_name_systematic
;
Spiro[5-carbomethoxy-2-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrolidine-3,3'-
chroman-4'-one]
;
_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 (Sheldrick, 1997b)'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.782(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4779(6)
_cell_length_b                   18.0879(19)
_cell_length_c                   10.4580(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      19.69
_cell_volume                     2357.6(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1997) and BIOSYM INSIGHT-II (MSI, 1995)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983b, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4342
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.412
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1092P)^2^+0.3704P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                2306
_reflns_number_total             4144
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ww6016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201208
_cod_database_fobs_code          2201208