Crystal structure and Hirshfeld surface analysis of dieth-yl (3a<i>S</i>,3<i>a</i>1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetra-hydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-di-epoxy-benzo[<i>de</i>]isochromene-4,5-di-carboxyl-ate.
Sadikhova, Nurlana D.; Atioğlu, Zeliha; Guliyeva, Narmina A.; Podrezova, Alexandra G.; Nikitina, Eugeniya V.; Akkurt, Mehmet; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 83–87; doi:10.1107/S2056989023010794

data_2022985
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of dieth-yl
 (3a<i>S</i>,3<i>a</i>1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetra-hydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-di-epoxy-benzo[<i>de</i>]isochromene-4,5-di-carboxyl-ate.
;
_journal_coeditor_code           JY2042
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              83
_journal_page_last               87
_journal_paper_doi               10.1107/S2056989023010794
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H22 O7'
_chemical_formula_moiety         'C18 H22 O7'
_chemical_formula_sum            'C18 H22 O7'
_chemical_formula_weight         350.35
_chemical_name_systematic
'Diethyl (3a<i>S</i>,3a1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetrahydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isochromene-4,5-dicarboxylate'
_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                 91.329(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1566(4)
_cell_length_b                   14.1907(9)
_cell_length_c                   16.2737(10)
_cell_measurement_reflns_used    5852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.50
_cell_volume                     1652.27(17)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker KAPPA APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28552
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.264
_diffrn_reflns_theta_min         2.871
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       bulk
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0541P)^2^+0.5731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                3615
_reflns_number_total             4921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2042sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022985.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022985
_cod_database_fobs_code          2022985
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              7856
_shelx_res_checksum              49237