A top–down approach to crystal engineering of a racemic Δ^2^-isoxazoline
Lombardo, Giuseppe M.; Rescifina, Antonio; Chiacchio, Ugo; Bacchi, Alessia; Punzo, Francesco; Acta Crystallographica Section B 70 (2014) 172–180; doi:10.1107/S2052520613030862

data_2105722
_publ_section_title
;
 A top--down approach to crystal engineering of a racemic
 \D^2^-isoxazoline
;
_journal_coeditor_code           BI5027
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              172
_journal_page_last               180
_journal_paper_doi               10.1107/S2052520613030862
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C13 H12 N2 O7'
_chemical_formula_sum            'C13 H12 N2 O7'
_chemical_formula_weight         308.25
_chemical_name_systematic
;
Dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.134(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2032(2)
_cell_length_b                   6.9183(3)
_cell_length_c                   27.515(2)
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.83
_cell_measurement_theta_min      3.21
_cell_volume                     1370.23(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material
;
SHELXL-2013 (Sheldrick, 2008) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.830
_diffrn_reflns_theta_min         3.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.238
_refine_ls_extinction_coef       0.0090(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2490
_reflns_number_total             2596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5027sup1.cif
_cod_data_source_block           I
_cod_database_code               2105722
_cod_database_fobs_code          2105722