Crystal structure and Hirshfeld surface analysis of (<i>RS</i>)-3-hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one
Mertsalov, Dmitriy F.; Nadirova, Maryana A.; Sorokina, Elena A.; Vinokurova, Marina A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Bhattarai, Ajaya; Acta Crystallographica Section E 77 (2021) 260–265; doi:10.1107/S2056989021001626

data_2243752
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>RS</i>)-3-hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one
;
_journal_coeditor_code           ZV2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              260
_journal_page_last               265
_journal_paper_doi               10.1107/S2056989021001626
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C24 H24 N2 O5 S'
_chemical_formula_moiety         'C24 H24 N2 O5 S'
_chemical_formula_sum            'C24 H24 N2 O5 S'
_chemical_formula_weight         452.51
_chemical_name_systematic
(<i>RS</i>)-3-Hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one
_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-2018/3
_cell_angle_alpha                77.9490(10)
_cell_angle_beta                 79.5550(10)
_cell_angle_gamma                77.5110(10)
_cell_formula_units_Z            4
_cell_length_a                   11.8210(8)
_cell_length_b                   11.8395(8)
_cell_length_c                   16.7336(11)
_cell_measurement_reflns_used    5394
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.154
_cell_measurement_theta_min      2.312
_cell_volume                     2213.3(3)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29692
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_min         1.783
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0474P)^2^+1.6525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                8799
_reflns_number_total             13532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2004sup1.cif
_cod_data_source_block           I
_cod_database_code               2243752
_cod_database_fobs_code          2243752
_shelx_hkl_checksum              82420
_shelx_res_checksum              51388