2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one
Mahfoud, Asmae; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 3 (2018) x180962–; doi:10.1107/S2414314618009628

data_1549674
_publ_section_title
;
 2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one
;
_journal_coeditor_code           HB4244
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x180962
_journal_paper_doi               10.1107/S2414314618009628
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C25 H20 N2 O5'
_chemical_formula_moiety         'C25 H20 N2 O5'
_chemical_formula_sum            'C25 H20 N2 O5'
_chemical_formula_weight         428.43
_chemical_name_systematic
2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.201(2)
_cell_angle_beta                 73.469(2)
_cell_angle_gamma                73.647(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5219(6)
_cell_length_b                   14.2321(7)
_cell_length_c                   14.7033(7)
_cell_measurement_reflns_used    10255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.877
_cell_measurement_theta_min      2.136
_cell_volume                     2150.18(19)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.6603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                7363
_reflns_number_total             10255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4244sup1.cif
_cod_data_source_block           I
_cod_database_code               1549674
_cod_database_fobs_code          1549674
_shelx_hkl_checksum              38957
_shelx_res_checksum              86140