Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones
Sallum, Loide O.; Valverde, Clodoaldo; Andrade, Igor L.; D’Oliveira, Giulio D. C.; Perez, Caridad N.; Camargo, Ademir J.; Osório, Francisco A. P.; Fonseca, Tertius L.; Napolitano, Hamilton B.; New Journal of Chemistry 46 (2022) 14192–14204; doi:10.1039/D2NJ00501H

data_7061658
_publ_section_title
;
 Molecular modeling and nonlinear optical properties of new isostructural
 halogenated dihydroquinolinones
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14192
_journal_page_last               14204
_journal_paper_doi               10.1039/D2NJ00501H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C29 H22 Br N O4 S'
_chemical_formula_sum            'C29 H22 Br N O4 S'
_chemical_formula_weight         560.44
_chemical_name_common            dihydroquinolinones
_chemical_name_systematic
(E)-3-(4-bromobenzylidene)-2-(2-methoxyphenyl)-2,3-dihydro-1-(phenylsulfo-nyl)quinolin-4(1H)-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6875(16)
_cell_length_b                   20.073(3)
_cell_length_c                   22.491(3)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.22
_cell_volume                     4825.0(12)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.811
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0466 before and 0.0354 after correction. The Ratio of minimum to maximum transmission is 0.7927. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0317P)^2^+2.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5247
_reflns_number_total             6012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00501h19.cif
_cod_data_source_block           l_g64
_cod_database_code               7061658
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.723
_shelx_estimated_absorpt_t_min   0.546
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C29(H29), C21(H21), C18(H18), C19(H19), C16(H16),
 C28(H28), C8(H8), C15(H15), C27(H27), C6(H6), C7(H7), C5(H5), C20(H20),
 C25(H25), C13(H13), C26(H26)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_shelx_res_checksum              9604
_olex2_submission_special_instructions 'No special instructions were received'