2-Methoxy-4-[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]phenyl 4-methylbenzenesulfonate
Betül Şen; Gülsiye Öztürk; Serap Alp; Aygün, Muhittin; Büyükgüngör, Orhan; Acta Crystallographica Section C 63 (2007) o223–o224; doi:10.1107/S0108270107005720

data_2015895
_publ_section_title
;
 2-Methoxy-4-[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]phenyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           GD3084
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o223
_journal_page_last               o224
_journal_paper_doi               10.1107/S0108270107005720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H19 N O6 S'
_chemical_formula_moiety         'C24 H19 N O6 S'
_chemical_formula_sum            'C24 H19 N O6 S'
_chemical_formula_weight         449.46
_chemical_name_systematic
;
2-Methoxy-4-[(5-oxo-2-phenyl-4,5-dihydrooxazol-4-ylidene)methyl]phenyl
4-methylphenylsulfonate
;
_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                101.338(8)
_cell_angle_beta                 94.775(8)
_cell_angle_gamma                99.492(8)
_cell_formula_units_Z            2
_cell_length_a                   6.7854(7)
_cell_length_b                   10.2766(11)
_cell_length_c                   16.0242(15)
_cell_measurement_reflns_used    10980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.1
_cell_volume                     1072.82(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2745
_reflns_number_total             4206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3084.cif
_cod_data_source_block           I
_cod_database_code               2015895
_cod_database_fobs_code          2015895