Crystal structure and Hirshfeld surface analysis of (2<sup>2</sup> <i>RS</i>,2<sup>3</sup> <i>SR</i>,2<sup>5</sup> <i>RS</i>,2<sup>6</sup> <i>SR</i>)-2<sup>3</sup>,2<sup>5</sup>,5-trimethyl-2<sup>1</sup>-(2,2,2-tri-fluoro-acet-yl)-5-aza-2(2,6)-piperidina-1,3(2,5)-di-furana-cyclo-hexa-phan-2<sup>4</sup>-one.
Yıldırım, Sema Öztürk; Akkurt, Mehmet; Ershova, Anastasia A.; Grigoriev, Mikhail S.; Rocha, Bruno G. M.; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 292–296; doi:10.1107/S2056989023001986

data_2312105
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of (2<sup>2</sup>
 <i>RS</i>,2<sup>3</sup> <i>SR</i>,2<sup>5</sup> <i>RS</i>,2<sup>6</sup>
 <i>SR</i>)-2<sup>3</sup>,2<sup>5</sup>,5-trimethyl-2<sup>1</sup>-(2,2,2-tri-fluoro-acet-yl)-5-aza-2(2,6)-piperidina-1,3(2,5)-di-furana-cyclo-hexa-phan-2<sup>4</sup>-one.
;
_journal_coeditor_code           TX2063
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              292
_journal_page_last               296
_journal_paper_doi               10.1107/S2056989023001986
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C20 H21 F3 N2 O4'
_chemical_formula_moiety         'C20 H21 F3 N2 O4'
_chemical_formula_sum            'C20 H21 F3 N2 O4'
_chemical_formula_weight         410.39
_chemical_name_systematic
;/
(2^2^<i>RS</i>,2^3^<i>SR</i>,2^5^<i>RS</i>,2^6^<i>SR</i>)-\
2^3^,2^5^,5-trimethyl-2^1^-(2,2,2-\
trifluoroacetyl)-5-aza-2(2,6)-piperidina-1,3(2,5)-difuranacyclohexaphan-\
2^4^-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.13510(10)
_cell_length_b                   17.0545(2)
_cell_length_c                   19.9131(3)
_cell_measurement_reflns_used    15774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.7
_cell_measurement_theta_min      2.2
_cell_volume                     3781.57(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24690
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.330
_diffrn_reflns_theta_min         5.187
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0586P)^2^+1.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3752
_reflns_number_total             4040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2063sup1.cif
_cod_data_source_block           I
_cod_database_code               2312105
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.821
_shelx_hkl_checksum              12303
_shelx_res_checksum              55940
_shelxl_version_number           .2013
_cod_database_fobs_code 2312105