Crystal structure of (1'<i>S</i>,2'<i>S</i>,3<i>S</i>)-1'-benzoyl-2'-(4-methoxyphenyl)-1-methyl-2',5',6',10b'-tetrahydro-1'<i>H</i>-spiro[indoline-3,3'-pyrrolo[2,1-<i>a</i>]isoquinolin]-2-one
Selvaraj, Janet Priyavathani; Mary, Stella; Dhruba, Jyoti Boruah; Huidrom, Birkumar Singh; Panneerselvam, Yuvaraj; Piskala Subburaman, Kannan; Acta Crystallographica Section E 76 (2020) 1548–1550; doi:10.1107/S2056989020010300

data_2243577
_publ_section_title
;
 Crystal structure of
 (1'<i>S</i>,2'<i>S</i>,3<i>S</i>)-1'-benzoyl-2'-(4-methoxyphenyl)-1-methyl-2',5',6',10b'-tetrahydro-1'<i>H</i>-spiro[indoline-3,3'-pyrrolo[2,1-<i>a</i>]isoquinolin]-2-one
;
_journal_coeditor_code           TX2027
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1548
_journal_page_last               1550
_journal_paper_doi               10.1107/S2056989020010300
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C34 H30 N2 O3'
_chemical_formula_moiety         'C34 H30 N2 O3'
_chemical_formula_sum            'C34 H30 N2 O3'
_chemical_formula_weight         514.60
_chemical_name_systematic
(1'<i>S</i>,2'<i>S</i>,3<i>S</i>)-1'-Benzoyl-2'-(4-methoxyphenyl)-1-methyl-2',5',6',10b'-tetrahydro-1'<i>H</i>-spiro[indoline-3,3'-pyrrolo[2,1-<i>a</i>]isoquinolin]-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.4630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.56320(10)
_cell_length_b                   17.8067(3)
_cell_length_c                   16.1958(3)
_cell_measurement_reflns_used    4055
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.248
_cell_measurement_theta_min      2.287
_cell_volume                     2682.18(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24289
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.248
_diffrn_reflns_theta_min         2.287
_diffrn_source                   PHOTON-100
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.0198(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.8201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4055
_reflns_number_total             5392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2027sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243577
_cod_database_fobs_code          2243577
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              47973
_shelx_res_checksum              62671