One-Pot Tandem Approach to Functionalized 3-Hydroxy-2-furanyl-acrylamides.
Mupparapu, Nagaraju; Khan, Shahnawaz; Bandhoria, Pankaj; Athimoolam, Shunmuganarayanan; Ahmed, Qazi Naveed; ACS omega 3 (2018) 5445–5452; doi:10.1021/acsomega.8b00715

data_4515957
_publ_section_title
;
 One-Pot Tandem Approach to Functionalized
 3-Hydroxy-2-furanyl-acrylamides.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              5445
_journal_page_last               5452
_journal_paper_doi               10.1021/acsomega.8b00715
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C26 H16 Br2 N2 O3'
_chemical_formula_sum            'C26 H16 Br2 N2 O3'
_chemical_formula_weight         564.23
_chemical_name_common            NRM010
_chemical_name_systematic
;
NRM010
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 112.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.399(19)
_cell_length_b                   10.904(14)
_cell_length_c                   16.85(2)
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.54
_cell_volume                     2271(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.653
_diffrn_reflns_theta_min         2.282
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0362P)^2^+0.9491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5015
_reflns_number_total             6975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00715_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515957
_shelxl_version_number           2014-3
_shelx_res_checksum              98261
_shelx_hkl_checksum              6019