Substituent effects in isoxazoles: identification of 4-substituted isoxazoles as Michael acceptors
Lee, Connie K. Y.; Easton, Christopher J.; Gebara-Coghlan, Mariana; Radom, Leo; Scott, Anthony P.; Simpson, Gregory W.; Willis, Anthony C.; Journal of the Chemical Society, Perkin Transactions 2  (2002) 2031–; doi:10.1039/b207808b

data_7204513
_publ_section_title
;
 Substituent effects in isoxazoles: identification of 4-substituted
 isoxazoles as Michael acceptors
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2031
_journal_paper_doi               10.1039/b207808b
_journal_year                    2002
_chemical_formula_moiety         'C6 H7 N O3 '
_chemical_formula_sum            'C6 H7 N O3'
_chemical_formula_weight         141.13
_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             2000-06-29
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-06-30 - Report on C6 H7 N O3
by Anthony C. Willis
for Connie K. Y. Lee and Christopher J. Easton
2000-06-30 - passes checkcif tests with 1 minor warning
;
_cell_angle_alpha                90
_cell_angle_beta                 111.428(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8027(3)
_cell_length_b                   11.2422(5)
_cell_length_c                   8.4806(4)
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.08
_cell_volume                     692.49(5)
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05880
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14023
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  .994
_exptl_absorpt_correction_T_min  .888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)

1   0   0  0.0200
-1   0   0  0.1000
1  -1   0  0.0100
0   1   0  0.1500
0  -1   0  0.1400
0  -1   1  0.0800
0   1  -1  0.1200
0   1   2  0.1200
0  -1  -2  0.1600
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             296.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.876
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     115
_refine_ls_number_reflns         904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0475
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                904
_reflns_number_total             1573
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b207808b.txt
_cod_data_source_block           ckl3
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C6 H7 N O3 '
_cod_database_code               7204513