Conformation of Eight-Membered Benzoannulated Lactams by Combined NMR and DFT Studies
Agnieszka Witosińska; Bogdan Musielak; Paweł Serda; Maria Owińska; Barbara Rys; Journal of Organic Chemistry 77 (2012) 9784–9794; doi:10.1021/jo301859h

data_4027679
_publ_contact_author_address
;
Faculty of Chemistry
Jagiellonian University
Ingardena 3
30-060 Krak\'ow, Poland
;
_publ_contact_author_email       rys@chemia.uj.edu.pl
_publ_contact_author_name        'Rys, B.'
_publ_section_title
;
 Conformation of Eight-Membered Benzoannulated Lactams by Combined NMR and
 DFT Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9784
_journal_page_last               9794
_journal_paper_doi               10.1021/jo301859h
_journal_volume                  77
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H15 N O'
_chemical_formula_sum            'C12 H15 N O'
_chemical_formula_weight         189.25
_chemical_name_common            a99me
_chemical_name_systematic
;
2-methyl-1,4,5,6-tetrahydro-2H-benzo[c]azocin-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_b                   7.8710(3)
_cell_length_c                   12.0993(6)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1031.59(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
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_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
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_diffrn_orient_matrix_UB_12      -0.922784E-1
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_refine_ls_shift/su_max          0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.2378P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1162
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