(3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one: crystal structure and Hirshfeld surface analysis
Mertsalov, Dmitriy F.; Alekseeva, Kseniia A.; Daria, Magrycheva S.; Cheshigin, Maxim E.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Grigoriev, Mikhail S.; Mlowe, Sixberth; Acta Crystallographica Section E 77 (2021) 466–472; doi:10.1107/S2056989021003200

data_2243799
_publ_section_title
;
 (3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           ZN2006
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              466
_journal_page_last               472
_journal_paper_doi               10.1107/S2056989021003200
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C15 H12 Br2 F3 N O2'
_chemical_formula_moiety         'C15 H12 Br2 F3 N O2'
_chemical_formula_sum            'C15 H12 Br2 F3 N O2'
_chemical_formula_weight         455.08
_chemical_name_systematic
(3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.132(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6543(2)
_cell_length_b                   18.9031(5)
_cell_length_c                   25.1995(7)
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      3.09
_cell_volume                     3145.24(15)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KAPPA APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.202
_exptl_absorpt_coefficient_mu    5.194
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'light beige'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0254P)^2^+2.0670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4255
_reflns_number_total             7199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2006sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243799
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.819
_shelx_hkl_checksum              85304
_shelx_res_checksum              13216
_cod_database_fobs_code 2243799