On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives
Gak Simić, Kristina; Đorđević, Ivana; Lazić, Anita; Radovanović, Lidija; Petković-Benazzouz, Marija; Rogan, Jelena; Trišović, Nemanja; Janjić, Goran; CrystEngComm 23 (2021) 2606–2622; doi:10.1039/D0CE01841D

data_7242313
_publ_section_title
;
 On the supramolecular outcomes of fluorination of
 cyclohexane-5-spirohydantoin derivatives
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2606
_journal_page_last               2622
_journal_paper_doi               10.1039/D0CE01841D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H16 N2 O3'
_chemical_formula_sum            'C15 H16 N2 O3'
_chemical_formula_weight         272.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-11-23 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                67.21(3)
_cell_angle_beta                 78.84(3)
_cell_angle_gamma                76.16(3)
_cell_formula_units_Z            2
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_cell_length_b                   10.573(2)
_cell_length_c                   11.415(2)
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_cell_measurement_theta_min      3.5060
_cell_volume                     677.2(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5159
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.348
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.175
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+0.0399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.162
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                1919
_reflns_number_total             2484
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {1a8eca6a-c032-4efc-aa7b-493123b38e16}
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_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242313--7242314.cif.'
_cod_original_cell_volume        677.1(3)
_cod_database_code               7242313