1'-(furan-2-yl)-5-methyl-2'-[5-methyl-1-(2,4,6-trichlorophenyl)- 1H-1,2,3-triazole-4-carbonyl]-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) 2303111–2303111; doi:10.5517/ccdc.csd.cc2h9kx9

data_1572987
_publ_contact_author_email       matti.o.haukka@jyu.fi
_publ_contact_author_name        'Matti Haukka'
_publ_section_title
;
 1'-(furan-2-yl)-5-methyl-2'-[5-methyl-1-(2,4,6-trichlorophenyl)-
 1H-1,2,3-triazole-4-carbonyl]-1',2',5',6',7',7'a-hexahydrospiro[indole-3,3'-
 pyrrolizin]-2(1H)-one
;
_journal_name_full               'CCDC database'
_journal_page_first              2303111
_journal_page_last               2303111
_journal_paper_doi               10.5517/ccdc.csd.cc2h9kx9
_journal_year                    2024
_chemical_formula_moiety         'C29 H24 Cl3 N5 O3'
_chemical_formula_sum            'C29 H24 Cl3 N5 O3'
_chemical_formula_weight         596.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 97.1010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.00120(10)
_cell_length_b                   14.96920(10)
_cell_length_c                   14.11780(10)
_cell_measurement_reflns_used    25190
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.3880
_cell_measurement_theta_min      2.0940
_cell_volume                     2726.50(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_molecular_graphics
'CrystaMaker X (CrystalMaker Software ltd., 2022)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.829
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.0963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8917
_reflns_number_total             11390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ab1431_COD_2.cif
_cod_data_source_block           ab1431
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572987