Crystal structure and Hirshfeld surface analysis of 8-benzyl-1-[(4-methyl-phen-yl)sulfon-yl]-2,7,8,9-tetra-hydro-1<i>H</i>-3,6:10,13-diep-oxy-1,8-benzodi-aza-cyclo-penta-decine ethanol hemisolvate.
Burkin, Gleb M.; Kvyatkovskaya, Elizaveta A.; Khrustalev, Victor N.; Hasanov, Khudayar I.; Sadikhova, Nurlana D.; Akkurt, Mehmet; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 418–422; doi:10.1107/S2056989024002275

data_2023074
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 8-benzyl-1-[(4-methyl-phen-yl)sulfon-yl]-2,7,8,9-tetra-hydro-1<i>H</i>-3,6:10,13-diep-oxy-1,8-benzodi-aza-cyclo-penta-decine
 ethanol hemisolvate.
;
_journal_coeditor_code           VM2297
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              418
_journal_page_last               422
_journal_paper_doi               10.1107/S2056989024002275
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '2C31 H28 N2 O4 S, C2 H6 O'
_chemical_formula_moiety         '2(C31 H28 N2 O4 S), C2 H6 O'
_chemical_formula_sum            'C64 H62 N4 O9 S2'
_chemical_formula_weight         1095.29
_chemical_name_systematic
'8-Benzyl-1-[(4-methylphenyl)sulfonyl]-2,7,8,9-tetrahydro-1<i>H</i>-3,6:10,13-diepoxy-1,8-benzodiazacyclopentadecine ethanol hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                73.831(2)
_cell_angle_beta                 67.667(2)
_cell_angle_gamma                67.380(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7108(2)
_cell_length_b                   11.7817(2)
_cell_length_c                   12.9233(3)
_cell_measurement_reflns_used    29573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3
_cell_measurement_theta_min      3.7
_cell_volume                     1375.62(5)
_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>SHELXL2016/6</i> (Sheldrick, 2015b
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.892
_diffrn_reflns_theta_min         3.743
_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    1.393
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       prism
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.378
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0392P)^2^+0.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                5577
_reflns_number_total             5824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2297.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023074.cif.'
_cod_original_cell_volume        1375.62(6)
_cod_database_code               2023074
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.759
_shelx_hkl_checksum              17869
_shelx_res_checksum              26937