Influence of Non-Covalent Interactions in the <i>Exo</i>- and Regioselectivity of Aza-Diels-Alder Reactions: Experimental and DFT Calculations.
Gallardo-Fuentes, Sebastián; Lezana, Nicolás; Lühr, Susan; Galdámez, Antonio; Vilches-Herrera, Marcelo; The Journal of organic chemistry 84 (2019) 10825–10831; doi:10.1021/acs.joc.9b01390

data_4033849
_publ_section_title
;
 Influence of Non-Covalent Interactions in the <i>Exo</i>- and
 Regioselectivity of Aza-Diels-Alder Reactions: Experimental and DFT
 Calculations.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10825
_journal_page_last               10831
_journal_paper_doi               10.1021/acs.joc.9b01390
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C21 H25 N3 O2'
_chemical_formula_sum            'C21 H25 N3 O2'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
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_cell_angle_gamma                93.417(5)
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_cell_length_c                   10.6911(12)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.614
_cell_measurement_theta_min      2.209
_cell_volume                     999.22(19)
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_computing_data_collection       'SAINT (Bruker, 2014)'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
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;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.7776.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
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_refine_ls_number_reflns         3562
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_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0460
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.3109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2698
_reflns_number_total             3562
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               4033849
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