Reaction of Methyl Vinyl Sulfone with Schiff Bases Derived from -Alanine Methyl Ester and Aromatic Aldehydes
Vasin, V.A.; Kalyazina, V.A.; Petrova, P.S.; Somov, N.V.; RUSSIAN JOURNAL OF ORGANIC CHEMISTRY 55 (2019) 426435–-; doi:10.1134/S107042801904002X

data_4038963
_publ_section_title
;
 Reaction of Methyl Vinyl Sulfone with Schiff Bases Derived from -Alanine
 Methyl Ester and Aromatic Aldehydes
;
_journal_issue                   4
_journal_name_full
;
 RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
;
_journal_page_first              426435
_journal_page_last               -
_journal_paper_doi               10.1134/S107042801904002X
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C14 H18 Br N O4 S'
_chemical_formula_weight         376.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-28T15:38:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.495(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0752(2)
_cell_length_b                   10.4369(2)
_cell_length_c                   14.7957(3)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.933
_cell_measurement_theta_min      3.4648
_cell_volume                     1591.30(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0302
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0158615
_diffrn_orient_matrix_UB_12      0.0458536
_diffrn_orient_matrix_UB_13      -0.0292798
_diffrn_orient_matrix_UB_21      0.0550439
_diffrn_orient_matrix_UB_22      0.0189899
_diffrn_orient_matrix_UB_23      0.0405694
_diffrn_orient_matrix_UB_31      0.0381549
_diffrn_orient_matrix_UB_32      -0.0464248
_diffrn_orient_matrix_UB_33      -0.0123119
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29623
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2796
_exptl_crystal_size_mid          0.1848
_exptl_crystal_size_min          0.1654
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.6428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3909
_reflns_number_total             4854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tmp88rg4fpr
_cod_data_source_block           pro45_270912
_cod_database_code               4038963