Crystal structure and Hirshfeld surface analysis of dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate
Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Dorovatovskii, Pavel V.; Guliyeva, Narmina A.; Panahova, Humay M.; Acta Crystallographica Section E 74 (2018) 1599–1604; doi:10.1107/S2056989018014305

data_2242679
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of dimethyl
 (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate
;
_journal_coeditor_code           WM5463
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1599
_journal_page_last               1604
_journal_paper_doi               10.1107/S2056989018014305
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H16 F3 N O7'
_chemical_formula_moiety         'C18 H16 F3 N O7'
_chemical_formula_sum            'C18 H16 F3 N O7'
_chemical_formula_weight         415.32
_chemical_name_systematic
;Crystal structure and Hirshfeld surface analysis of dimethyl
(3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate, dimethyl
(3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.0210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7661(2)
_cell_length_b                   11.2908(3)
_cell_length_c                   17.5089(4)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.95
_cell_volume                     1723.41(7)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11170
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0391P)^2^+0.8462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                2739
_reflns_number_total             3496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5463sup1.cif
_cod_data_source_block           I
_cod_database_code               2242679
_cod_database_fobs_code          2242679
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              59927