Unexpected synthesis and crystal structure of <i>N</i>-{2-[2-(2-acetylethenyl)phenoxy]ethyl}-<i>N</i>-ethenyl-4-methylbenzenesulfonamide
Temesgen, Ayalew W.; Luong, Minh Duc; Truong, Hong Hieu; Nguyen, Van Tuyen; Dang, Thi Tuyet Anh; Le, Tuan Anh; Tskhovrebov, Alexander G.; Khrustalev, Victor N.; Acta Crystallographica Section E 76 (2020) 1851–1853; doi:10.1107/S2056989020015194

data_2243681
_publ_section_title
;
 Unexpected synthesis and crystal structure of
 <i>N</i>-{2-[2-(2-acetylethenyl)phenoxy]ethyl}-<i>N</i>-ethenyl-4-methylbenzenesulfonamide
;
_journal_coeditor_code           YK2141
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1851
_journal_page_last               1853
_journal_paper_doi               10.1107/S2056989020015194
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C21 H23 N O4 S'
_chemical_formula_moiety         'C21 H23 N O4 S'
_chemical_formula_sum            'C21 H23 N O4 S'
_chemical_formula_weight         385.46
_chemical_name_systematic
<i>N</i>-{2-[2-(2-Acetylethenyl)phenoxy]ethyl}-<i>N</i>-ethenyl-4-methylbenzenesulfonamide
_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   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.3950(10)
_cell_angle_beta                 91.7390(10)
_cell_angle_gamma                108.9700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9428(4)
_cell_length_b                   9.5089(4)
_cell_length_c                   12.1090(5)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.83
_cell_volume                     953.40(7)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.606
_diffrn_reflns_theta_min         2.588
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0563P)^2^+0.3812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                6035
_reflns_number_total             6917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2141sup1.cif
_cod_data_source_block           I
_cod_database_code               2243681
_cod_database_fobs_code          2243681
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              2767
_shelx_res_checksum              3436