3,5-Bis(4-methoxyphenyl)-4,5-dihydroisoxazole
Samshuddin, S.; Butcher, Ray J.; Akkurt, Mehmet; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o1975–o1976; doi:10.1107/S1600536811026833

data_2231158
_publ_section_title
;
 3,5-Bis(4-methoxyphenyl)-4,5-dihydroisoxazole
;
_journal_coeditor_code           IM2301
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1975
_journal_page_last               o1976
_journal_paper_doi               10.1107/S1600536811026833
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H17 N O3'
_chemical_formula_moiety         'C17 H17 N O3'
_chemical_formula_sum            'C17 H17 N O3'
_chemical_formula_weight         283.32
_chemical_name_systematic
;
3,5-Bis(4-methoxyphenyl)-4,5-dihydroisoxazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5071(7)
_cell_length_b                   8.4023(5)
_cell_length_c                   32.6662(19)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.6376
_cell_measurement_theta_min      5.1917
_cell_volume                     2883.9(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material
'<i>WinGx</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13952
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         5.20
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.4739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                2738
_reflns_number_total             4821
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            im2301.cif
_cod_data_source_block           I
_cod_database_code               2231158
_cod_database_fobs_code          2231158