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_7204512
_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         'C11 H7 Cl2 N O3 '
_chemical_formula_sum            'C11 H7 Cl2 N O3'
_chemical_formula_weight         272.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2000-06-19
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-06-19 - Report on C11 H7 Cl2 N O3
by Anthony C. Willis
for George J. Vuckovic and Christopher J. Easton
2000-06-20 - passes checkcif tests with 1 minor warning
;
_cell_angle_alpha                90
_cell_angle_beta                 109.859(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4382(3)
_cell_length_b                   10.2875(4)
_cell_length_c                   11.4036(5)
_cell_measurement_reflns_used    17488
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_volume                     1151.73(8)
_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.
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.05765
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20168
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  .952
_exptl_absorpt_correction_T_min  .751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)

0   0   1  0.0500
0   0  -1  0.0400
0   1  -1  0.1000
0  -1   1  0.1200
1   1   0  0.1100
-10  -6  -1  0.0700
6  -7   3  0.1300
-17  -1  10  0.1500
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.845
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0120
_refine_ls_shift/su_mean         0.0020
_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         0.0436
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                1686
_reflns_number_total             2631
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b207808b.txt
_cod_data_source_block           gjv4
_cod_original_cell_volume        1151.73(7)
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C11 H7 Cl2 N O3 '
_cod_database_code               7204512