4-{[(4<i>Z</i>)-5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
Baldaniya, Bharat B.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o1175–; doi:10.1107/S1600536810014911

data_2225927
_publ_section_title
;
 4-{[(4<i>Z</i>)-5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl
 acetate
;
_journal_coeditor_code           LH5032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1175
_journal_paper_doi               10.1107/S1600536810014911
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H13 N O4'
_chemical_formula_moiety         'C18 H13 N O4'
_chemical_formula_sum            'C18 H13 N O4'
_chemical_formula_weight         307.29
_chemical_name_systematic
;
4-{[(4<i>Z</i>)-5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl
acetate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.025(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3507(15)
_cell_length_b                   3.9443(9)
_cell_length_c                   28.527(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      20.0
_cell_volume                     1487.5(5)
_computing_cell_refinement       'XCAD4 (Harms & Wocadlo, 1996)'
_computing_data_collection       'XCAD4 (Harms & Wocadlo, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            2593
_diffrn_reflns_theta_full        64.9
_diffrn_reflns_theta_max         64.9
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.0081(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max_lt       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^)+(0.0834P)^2^+0.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                1795
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225927
_cod_database_fobs_code          2225927