Novel acrylamide/acrylonitrile-tethered carbazoles: synthesis, structural, biological, and density functional theory studies
Padmavathy, Krishnaraj; Krishnan, Kannan Gokula; Kumar, Chandran Udhaya; Sathiyaraj, Ethiraj; Sivaramakarthikeyan, Ramar; Lim, Wei-Meng; Mai, Chun-Wai; Ramalingan, Chennan; New Journal of Chemistry 43 (2019) 13418–; doi:10.1039/C9NJ02170A

data_7058641
_publ_section_title
;
 Novel acrylamide/acrylonitrile-tethered carbazoles: synthesis,
 structural, biological, and density functional theory studies
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13418
_journal_paper_doi               10.1039/C9NJ02170A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C27 H26 N2 O2 S'
_chemical_formula_sum            'C27 H26 N2 O2 S'
_chemical_formula_weight         442.59
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-05-22 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.666(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5621(5)
_cell_length_b                   19.4912(15)
_cell_length_c                   16.1178(12)
_cell_measurement_reflns_used    39121
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.09
_cell_volume                     2348.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39128
_diffrn_reflns_theta_full        24.9984
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.164
_exptl_crystal_colour            'dull whiteish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.2516
_exptl_crystal_description       plate
_exptl_crystal_F_000             936.8765
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.4886
_refine_diff_density_min         -0.4516
_refine_diff_density_rms         0.0950
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.7456
_refine_ls_goodness_of_fit_ref   1.1596
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1596
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0113
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.3208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.2044
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2066
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj02170a2.cif
_cod_data_source_block           gk16
_cod_depositor_comments          'Adding full bibliography for 7058641.cif.'
_cod_database_code               7058641
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C24(H24a,H24b), C23(H23a,H23b), C25(H25a,H25b), C26(H26a,H26b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C8(H8), C13(H13), C17(H17), C5(H5), C1(H1), C2(H2), C18(H18),
 C7(H7), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c)
;
_olex2_submission_special_instructions 'No special instructions were received'