6-chloro-2'-[5-methyl-1-(2,4,6-trichlorophenyl)-1H-1,2,3-triazole-4-carbonyl]-1'- (thiophen-2-yl)-1',2',5',6',7',7'a-hexahydrospiro[indole-3,3'-pyrrolizin]-2(1H)-one
M. Ali; Abdullah Mohammed Al-Majid; Muhanna K. Al-Muhanna; Mar Rios-Gutierrez; Matti Haukka; Abdulmajeed Abdullah Alayyaf; Assem Barakat; CCDC database  (2024) 2303110–2303110; doi:10.5517/ccdc.csd.cc2h9kw8

data_1572986
_publ_contact_author_email       matti.o.haukka@jyu.fi
_publ_contact_author_name        'Matti Haukka'
_publ_section_title
;
 6-chloro-2'-[5-methyl-1-(2,4,6-trichlorophenyl)-1H-1,2,3-triazole-4-carbonyl]-1'-
 (thiophen-2-yl)-1',2',5',6',7',7'a-hexahydrospiro[indole-3,3'-pyrrolizin]-2(1H)-one
;
_journal_name_full               'CCDC database'
_journal_page_first              2303110
_journal_page_last               2303110
_journal_paper_doi               10.5517/ccdc.csd.cc2h9kw8
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C28 H21 Cl4 N5 O2 S'
_chemical_formula_weight         633.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 116.640(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2619(3)
_cell_length_b                   13.6776(3)
_cell_length_c                   10.9318(3)
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4640
_cell_measurement_theta_min      2.5580
_cell_volume                     1371.48(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
;
_computing_molecular_graphics
'CrystaMaker X (CrystalMaker Software ltd., 2022)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.610
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0334P)^2^+0.1280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                6735
_reflns_number_total             7380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ab1422_COD.cif
_cod_data_source_block           ab1422
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1572986