Crystal structure of methyl 3'-benzamido-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
Chandralekha, Kuppan; Sureshbabu, Adukamparai Rajukrishnan; Gavaskar, Deivasigamani; Lakshmi, Srinivasakannan; Acta Crystallographica Section E 72 (2016) 1257–1259; doi:10.1107/S2056989016012469

data_2241801
_publ_section_title
;
 Crystal structure of methyl
 3'-benzamido-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
;
_journal_coeditor_code           IS5458
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1257
_journal_page_last               1259
_journal_paper_doi               10.1107/S2056989016012469
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C35 H30 N4 O3'
_chemical_formula_moiety         'C35 H30 N4 O3'
_chemical_formula_sum            'C35 H30 N4 O3'
_chemical_formula_weight         554.63
_chemical_name_systematic
'Methyl 3'-benzamido-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.57(2)
_cell_angle_beta                 97.10(2)
_cell_angle_gamma                106.17(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1194(4)
_cell_length_b                   10.8066(4)
_cell_length_c                   14.9948(6)
_cell_measurement_reflns_used    42296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.1
_cell_volume                     1429.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'Bruker axs kappa axes2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42242
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.0083(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.3893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4733
_reflns_number_total             8042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5458sup1.cif
_cod_data_source_block           I
_cod_database_code               2241801
_cod_database_fobs_code          2241801
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              43226
_shelx_res_checksum              66852