Methyl 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate chloroform monosolvate
Karthikeyan, S.; Narayanan, P.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam; Acta Crystallographica Section E 70 (2014) o377–o378; doi:10.1107/S1600536814004073

data_2239398
_publ_section_title
;
 Methyl
 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate
 chloroform monosolvate
;
_journal_coeditor_code           SU2703
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o377
_journal_page_last               o378
_journal_paper_doi               10.1107/S1600536814004073
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C29 H30 N2 O3, C H Cl3'
_chemical_formula_moiety         'C29 H30 N2 O3, C H Cl3'
_chemical_formula_sum            'C30 H31 Cl3 N2 O3'
_chemical_formula_weight         573.92
_chemical_name_systematic
'Methyl 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate chloroform monosolvate'
_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                 98.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9164(4)
_cell_length_b                   17.6167(5)
_cell_length_c                   12.4548(5)
_cell_measurement_reflns_used    8093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      1.97
_cell_volume                     2805.50(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32563
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.8771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                4986
_reflns_number_total             8093
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2703sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239398
_cod_database_fobs_code          2239398