Morita-Baylis-Hillman reaction of acrylamide with isatin derivatives.
Singh, Radhey Mohan; Bharadwaj, Kishor Chandra; Tiwari, Dharmendra Kumar; Beilstein journal of organic chemistry 10 (2014) 2975–2980; doi:10.3762/bjoc.10.315

data_4030315
_publ_section_title
;
 Morita-Baylis-Hillman reaction of acrylamide with isatin derivatives.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              2975
_journal_page_last               2980
_journal_paper_doi               10.3762/bjoc.10.315
_journal_volume                  10
_journal_year                    2014
_chemical_formula_sum            'C18 H15 Br N2 O3'
_chemical_formula_weight         405.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.293(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5133(16)
_cell_length_b                   13.5483(8)
_cell_length_c                   9.6825(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1771.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1510
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.346
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             728
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                1533
_reflns_number_total             4053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-10-315-S2.cif
_cod_data_source_block           kcb-1
_cod_depositor_comments          'Adding full bibliography for 4030315.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C18 H15 Br1 N2 O3'
_cod_database_code               4030315