A cascade approach to cyclic aminonitrones: reaction discovery, mechanism, and scope.
Sharma, Rojita; Bulger, Paul G.; McNevin, Michael; Dormer, Peter G.; Ball, Richard G.; Streckfuss, Eric; Cuff, James F.; Yin, Jingjun; Chen, Cheng-yi; Organic letters 11 (2009) 3194–3197; doi:10.1021/ol9010147

data_1503982
_publ_section_title
;
 A cascade approach to cyclic aminonitrones: reaction discovery,
 mechanism, and scope.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3194
_journal_page_last               3197
_journal_paper_doi               10.1021/ol9010147
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 H10 N2 O2'
_chemical_formula_sum            'C5 H10 N2 O2'
_chemical_formula_weight         130.145
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-04-01
_audit_creation_method           'cif4actac using bulp0108c.cif'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.93904(15)
_cell_length_b                   8.06968(17)
_cell_length_c                   10.42331(18)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.53
_cell_measurement_theta_min      4.22
_cell_volume                     583.66(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_molecular_graphics
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ORTEP3 (Johnson,2000), PLATON (Spek,1990),
PSPLUTO (local version of Motherwell's program)
;
_computing_publication_material  'locally developed programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector                 CCD
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_diffrn_detector_type            'Oxford Diffraction Ruby CCD'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3181
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.53
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.808
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_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1010
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.07
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                994
_reflns_number_total             1010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9010147_si_002.cif
_cod_data_source_block           bulp0108c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1503982