Crystal structure and Hirshfeld surface analysis of 2,2,2-trichloro-<i>N</i>,<i>N</i>-bis{[(1<i>RS</i>,4<i>SR</i>)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide
Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Bhattarai, Ajaya; Acta Crystallographica Section E 77 (2021) 1048–1053; doi:10.1107/S2056989021009907

data_2243925
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,2,2-trichloro-<i>N</i>,<i>N</i>-bis{[(1<i>RS</i>,4<i>SR</i>)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide
;
_journal_coeditor_code           YK2156
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1048
_journal_page_last               1053
_journal_paper_doi               10.1107/S2056989021009907
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C24 H18 Cl3 N O3'
_chemical_formula_moiety         'C24 H18 Cl3 N O3'
_chemical_formula_sum            'C24 H18 Cl3 N O3'
_chemical_formula_weight         474.74
_chemical_name_systematic
2,2,2-Trichloro-<i>N</i>,<i>N</i>-bis{[(1<i>RS</i>,4<i>SR</i>)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.307(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0134(6)
_cell_length_b                   8.1336(3)
_cell_length_c                   18.2841(6)
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.80
_cell_volume                     2163.48(14)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         3.217
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       fragment
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0576P)^2^+0.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                3570
_reflns_number_total             4991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2156sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2243925.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243925
_cod_database_fobs_code          2243925
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              260
_shelx_res_checksum              83935