Microwave-Promoted Catalyst- and Solvent-Free Aza-Diels-Alder Reaction of Aldimines with 6-[2-(Dimethylamino)vinyl]-1,3-dimethyluracil
Rupam Sarma; Manas M. Sarmah; Dipak Prajapati; Journal of Organic Chemistry 77 (2012) 2018–2023; doi:10.1021/jo202346w

data_4026961
_publ_section_title
;
 Microwave-Promoted Catalyst- and Solvent-Free Aza-Diels-Alder Reaction of
 Aldimines with 6-[2-(Dimethylamino)vinyl]-1,3-dimethyluracil
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2018
_journal_page_last               2023
_journal_paper_doi               10.1021/jo202346w
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C16 H17 N3 O2 '
_chemical_formula_sum            'C16 H17 N3 O2'
_chemical_formula_weight         283.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.324(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.677(4)
_cell_length_b                   11.802(4)
_cell_length_c                   12.736(5)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.1
_cell_volume                     1426.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       205(8)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   7.863
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5823
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.1782
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo202346w_si_001.cif
_cod_data_source_block           '__Rupam(1)'
_cod_original_cell_volume        1426.1(9)
_cod_original_formula_sum        'C16 H17 N3 O2 '
_cod_database_code               4026961