Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol
Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White; Journal of Organic Chemistry 78 (2013) 311–319; doi:10.1021/jo3020243

data_4027842
_publ_section_title
;
 Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural
 Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling
 Constants of \a- and \b-Nopinol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              311
_journal_page_last               319
_journal_paper_doi               10.1021/jo3020243
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C16 H18 N2 O6'
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_cell_angle_beta                 90.00
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_cell_length_a                   9.7057(8)
_cell_length_b                   11.5435(9)
_cell_length_c                   29.504(2)
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_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      19.43
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_computing_cell_refinement       'Bruker SMART'
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_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         25.00
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.06
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            jo3020243_si_004.cif
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_cod_database_code               4027842