The reaction of β-nitrostyrenes with 2-methoxyfuran: a novel formation of isoxazoline N-oxide together with Michael adducts
Itoh, Kuniaki; Kishimoto, Shigehisa; New Journal of Chemistry 24 (2000) 347–; doi:10.1039/b001049i

data_7051279
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 The reaction of \b-nitrostyrenes with 2-methoxyfuran: a novel
 formation of isoxazoline N-oxide together with Michael adducts
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_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              347
_journal_paper_doi               10.1039/b001049i
_journal_volume                  24
_journal_year                    2000
_chemical_compound_source        preparation
_chemical_formula_moiety         'C19 H17 N O5 '
_chemical_formula_sum            'C19 H17 N O5'
_chemical_formula_weight         339.35
_chemical_melting_point          169.5(5)
_chemical_name_common            4f
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Nov 24 11:36:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.321(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.197(1)
_cell_length_b                   5.808(2)
_cell_length_c                   19.5635(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.8
_cell_volume                     1719.3(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02094
_diffrn_orient_matrix_UB_12      -0.06669
_diffrn_orient_matrix_UB_13      0.04275
_diffrn_orient_matrix_UB_21      0.06258
_diffrn_orient_matrix_UB_22      -0.01338
_diffrn_orient_matrix_UB_23      0.02044
_diffrn_orient_matrix_UB_31      -0.00353
_diffrn_orient_matrix_UB_32      0.15818
_diffrn_orient_matrix_UB_33      0.01975
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.69
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4509
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.048(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.479
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0453
_reflns_number_observed          2823
_reflns_number_total             4350
_reflns_observed_criterion       >1.0sigma(I)
_cod_data_source_file            b001049i.txt
_cod_data_source_block           kishimoto2_1997_10_7_itoh
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '169-170' was changed to '169.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00017|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1719.2(6)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C19 H17 N O5 '
_cod_database_code               7051279