5-{2-[3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl]vinyl}-3-<i>p</i>-tolylisoxazole
Weiming Xu; Xiu-Rong Hu; Jian-Ming Gu; Xian Huang; Acta Crystallographica Section E 60 (2004) o676–o677; doi:10.1107/S1600536804006269

data_2203423
_publ_section_title
5-{2-[3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl]vinyl}-3-<i>p</i>-tolylisoxazole
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o676
_journal_page_last               o677
_journal_paper_doi               10.1107/S1600536804006269
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H20 N2 O3'
_chemical_formula_moiety         'C22 H20 N2 O3'
_chemical_formula_sum            'C22 H20 N2 O3'
_chemical_formula_weight         360.41
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9819(2)
_cell_length_b                   22.3639(4)
_cell_length_c                   8.41500(10)
_cell_measurement_reflns_used    18400
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.2
_cell_volume                     1878.52(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection
'PROCESS-AUTO (Rigaku/MSC and Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2001)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9899
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15501
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1637
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + 0.76\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1257
_reflns_number_total             2283
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            dn6129.cif
_cod_data_source_block           I
_cod_database_code               2203423