Classical Example of Total Kinetic and Thermodynamic Control: The Diels-Alder Reaction between DMAD and Bis-furyl Dienes.
Borisova, Kseniya K.; Kvyatkovskaya, Elizaveta A.; Nikitina, Eugeniya V.; Aysin, Rinat R.; Novikov, Roman A.; Zubkov, Fedor I.; The Journal of organic chemistry 83 (2018) 4840–4850; doi:10.1021/acs.joc.8b00336

data_4034901
_publ_section_title
;
 Classical Example of Total Kinetic and Thermodynamic Control: The
 Diels-Alder Reaction between DMAD and Bis-furyl Dienes.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4840
_journal_page_last               4850
_journal_paper_doi               10.1021/acs.joc.8b00336
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C18 H19 N O7'
_chemical_formula_sum            'C18 H19 N O7'
_chemical_formula_weight         361.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90.00
_cell_angle_beta                 91.3370(10)
_cell_angle_gamma                90.00
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_cell_length_a                   11.8081(6)
_cell_length_b                   8.2915(4)
_cell_length_c                   16.5801(9)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.46
_cell_volume                     1622.86(14)
_computing_cell_refinement       'SAINT   (Bruker, 2001)'
_computing_data_collection       'APEX2   (Bruker, 2005)'
_computing_data_reduction        'SAINT   (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_coefficient_mu    0.115
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_exptl_absorpt_correction_T_min  0.977
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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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^)+(0.0625P)^2^+0.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
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_reflns_number_gt                3467
_reflns_number_total             4739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo8b00336_si_003.cif
_cod_data_source_block           EB288_CCDC_970101
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4034901