5-Benzoylamino-3-bromo-4-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
Bruno, Giuseppe; Rotondo, Archimede; Grassi, Giovanni; Foti, Francesco; Risitano, Francesco; Nicoló, Francesco; Acta Crystallographica Section C 60 (2004) o496–o497; doi:10.1107/S010827010401265X

data_2014205
_publ_section_title
;
 5-Benzoylamino-3-bromo-4-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic
 acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o496
_journal_page_last               o497
_journal_paper_doi               10.1107/S010827010401265X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H15 Br N2 O5'
_chemical_formula_moiety         'C18 H15 Br N2 O5'
_chemical_formula_sum            'C18 H15 Br N2 O5'
_chemical_formula_weight         419.23
_chemical_name_systematic
;
5-Benzoylamino-3-bromo-4-(4-methoxy-phenyl)-4,5-dihydro-isoxazole-
5-carboxylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.875(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9280(8)
_cell_length_b                   19.9509(17)
_cell_length_c                   9.5841(14)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.88
_cell_measurement_theta_min      5.22
_cell_volume                     1806.7(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics    'XPW (Bruker, 1997)'
_computing_publication_material
;
'PARST97 (Nardelli, 1995) and WINGX-PC (Farrugia, 1999)'
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3980
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.5792
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(XPREPW; Bruker, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.863
_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+3.8612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                1773
_reflns_number_total             3157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1666.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014205
_cod_database_fobs_code          2014205