4-[(3-Methoxyanilino)methylidene]-2-phenyl-1,3-oxazol-5(4<i>H</i>)-one
Huang, Wan-Yun; Zhang, Ye; Hu, Kun; Lin, Qing-Mei; Liu, Xian-Xian; Acta Crystallographica Section E 68 (2012) o1008–; doi:10.1107/S1600536812008276

data_2234455
_publ_section_title
;
 4-[(3-Methoxyanilino)methylidene]-2-phenyl-1,3-oxazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           XU5464
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1008
_journal_paper_doi               10.1107/S1600536812008276
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H14 N2 O3'
_chemical_formula_moiety         'C17 H14 N2 O3'
_chemical_formula_sum            'C17 H14 N2 O3'
_chemical_formula_weight         294.30
_chemical_name_systematic
;
4-[(3-Methoxyanilino)methylidene]-2-phenyl-1,3-oxazol-5(4<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.629(5)
_cell_angle_beta                 94.096(5)
_cell_angle_gamma                108.715(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6085(5)
_cell_length_b                   7.1887(5)
_cell_length_c                   15.3659(10)
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7410
_cell_measurement_theta_min      3.0372
_cell_volume                     677.96(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset) Eos'
_diffrn_measurement_method       '\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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5557
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.1704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2317
_reflns_number_total             2759
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5464.cif
_cod_data_source_block           I
_cod_original_cell_volume        677.96(8)
_cod_database_code               2234455
_cod_database_fobs_code          2234455