Methyl [6-(2-chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetate
Abdullah Aydın; Yasemin Dündar; Mehmet Akkurt; Orhan Büyükgüngör; M. Fethi Şahin; Acta Crystallographica Section E 63 (2007) o787–o788; doi:10.1107/S160053680700178X

data_2212407
_publ_section_title
;
 Methyl
 [6-(2-chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetate
;
_journal_coeditor_code           WN2108
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o787
_journal_page_last               o788
_journal_paper_doi               10.1107/S160053680700178X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H12 Cl N O5'
_chemical_formula_moiety         'C17 H12 Cl N O5'
_chemical_formula_sum            'C17 H12 Cl N O5'
_chemical_formula_weight         345.73
_chemical_name_systematic
;
Methyl [6-(2-chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetate
;
_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
_cell_angle_alpha                112.968(5)
_cell_angle_beta                 95.782(5)
_cell_angle_gamma                95.013(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0189(5)
_cell_length_b                   10.0329(7)
_cell_length_c                   12.2791(8)
_cell_measurement_reflns_used    23409
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.95
_cell_volume                     784.48(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0258
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16110
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0475P)^2^+0.1526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2631
_reflns_number_total             3044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2108.cif
_cod_data_source_block           I
_cod_database_code               2212407
_cod_database_fobs_code          2212407