1-Benzyl-3-[(4-methoxyphenyl)imino]indolin-2-one
Odedokun, Omobola A.; Ikotun, Adebomi A.; Ajaelu, Chijioke J.; Bhuvanesh, Nattamai; IUCrData 8 (2023) x230418–; doi:10.1107/S2414314623004182

data_1569196
_publ_section_title
;
 1-Benzyl-3-[(4-methoxyphenyl)imino]indolin-2-one
;
_journal_coeditor_code           BH4074
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x230418
_journal_paper_doi               10.1107/S2414314623004182
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C22 H18 N2 O2'
_chemical_formula_moiety         'C22 H18 N2 O2'
_chemical_formula_sum            'C22 H18 N2 O2'
_chemical_formula_weight         342.38
_chemical_name_systematic
;
1-Benzyl-3-[(4-methoxyphenyl)imino]indolin-2-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                94.374(6)
_cell_angle_beta                 110.139(6)
_cell_angle_gamma                93.747(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8872(19)
_cell_length_b                   8.8922(19)
_cell_length_c                   11.772(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.453
_cell_volume                     866.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT  (Bruker, 2018)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
and PLATON (Spek, 2020).
;
_computing_structure_refinement
;
<i>SHELXL</i>  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII DUO (PHOTON 100)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24116
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         1.853
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.529
_exptl_crystal_size_min          0.443
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.181
_refine_ls_extinction_coef       0.184(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0428P)^2^+0.2626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3219
_reflns_number_total             4003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4074.cif
_cod_data_source_block           I
_cod_database_code               1569196
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              83230
_shelx_res_checksum              46850