The Simplest Diels-Alder Reactions Are Not Endo-Selective
Lording, William J.; Fallon, Thomas; Sherburn, Michael Stephen; Paddon-Row, Michael N; Chemical Science  (2020) –; doi:10.1039/D0SC04553E

data_1559295
_publ_section_title
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 The Simplest&#x00A0;Diels-Alder Reactions Are Not Endo-Selective
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04553E
_journal_year                    2020
_chemical_compound_source        local
_chemical_formula_moiety         'C9 H8 N2'
_chemical_formula_sum            'C9 H8 N2'
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-05
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_audit_update_record
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2020-05-25 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   10.0517(3)
_cell_length_b                   11.6821(6)
_cell_length_c                   12.7352(7)
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
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_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     None
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              11
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_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1045
_reflns_number_total             1312
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.26
_oxford_diffrn_Wilson_scale      4.93
_oxford_refine_ls_r_factor_ref   0.0599
_oxford_refine_ls_scale          0.5070(16)
_oxford_reflns_number_all        1312
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '5051451 she1013, scalepacked, 25 deg'
_cod_data_source_file            d0sc04553e2.cif
_cod_data_source_block           she1013
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               1559295