3-Anilinomethyl-5-chloro-1,3-benzoxazol-2(3<i>H</i>)-one
Aydın, Abdullah; Soyer, Zeynep; Akkurt, Mehmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o1544–o1545; doi:10.1107/S1600536812017709

data_2234855
_publ_section_title
;
 3-Anilinomethyl-5-chloro-1,3-benzoxazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           XU5511
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1544
_journal_page_last               o1545
_journal_paper_doi               10.1107/S1600536812017709
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 Cl N2 O2'
_chemical_formula_moiety         'C14 H11 Cl N2 O2'
_chemical_formula_sum            'C14 H11 Cl N2 O2'
_chemical_formula_weight         274.70
_chemical_name_systematic
;
3-Anilinomethyl-5-chloro-1,3-benzoxazol-2(3<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.129(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7379(5)
_cell_length_b                   12.4797(7)
_cell_length_c                   10.2392(7)
_cell_measurement_reflns_used    27572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.09
_cell_volume                     1242.47(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20574
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED-32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0538
_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^)+(0.0456P)^2^+0.2748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2544
_reflns_number_total             3051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5511.cif
_cod_data_source_block           I
_cod_original_cell_volume        1242.48(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234855
_cod_database_fobs_code          2234855