Regio- and Diastereoselective Synthesis of Dihydropyridopyrimidines via Cascade Reactions of 2-Aminopyridines with Morita-Baylis-Hillman Bromides of Nitroalkenes.
Satham, Lakshminarayana; Namboothiri, Irishi N. N.; The Journal of organic chemistry 82 (2017) 6482–6488; doi:10.1021/acs.joc.7b00947

data_4037498
_publ_section_title
;
 Regio- and Diastereoselective Synthesis of Dihydropyridopyrimidines via
 Cascade Reactions of 2-Aminopyridines with Morita-Baylis-Hillman Bromides
 of Nitroalkenes.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6482
_journal_page_last               6488
_journal_paper_doi               10.1021/acs.joc.7b00947
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C16 H18 Br1 N3 O4 '
_chemical_formula_sum            'C16 H18 Br N3 O4'
_chemical_formula_weight         396.24
_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
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_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                 97.569(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   15.4078(9)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_cell_volume                     1673.22(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_limit_h_min       -9
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_exptl_absorpt_correction_T_max  0.733
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_exptl_crystal_colour            Colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+4.9484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
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_reflns_number_gt                2517
_reflns_number_total             2944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00947_si_001.cif
_cod_data_source_block           inn-sln-ii-38_mo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1673.21(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4037498