Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives
Mabied, Ahmed F.; Shalaby, Elsayed M.; Zayed, Hamdia A.; El-Kholy, Esmat; Farag, Ibrahim S. A.; Ahmed, Naima A.; ISRN Organic Chemistry 2014 (2014) 1–7; doi:10.1155/2014/728343

data_1548646
_publ_section_title
;
 Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole
 Derivatives
;
_journal_coden_ASTM              IICSB7
_journal_name_full               'ISRN Organic Chemistry'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1155/2014/728343
_journal_volume                  2014
_journal_year                    2014
_chemical_absolute_configuration .
_chemical_formula_moiety         'C17 H10 N2 O3'
_chemical_formula_sum            'C17 H10 N2 O3'
_chemical_formula_weight         290.28
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                94.355(3)
_cell_angle_beta                 101.180(3)
_cell_angle_gamma                102.504(6)
_cell_formula_units_Z            4
_cell_length_a                   7.4919(5)
_cell_length_b                   13.0828(9)
_cell_length_c                   14.1914(14)
_cell_measurement_reflns_used    6966
_cell_measurement_temperature    298
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1322.07(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7240
_diffrn_reflns_theta_full        25.232
_diffrn_reflns_theta_max         26.012
_diffrn_reflns_theta_min         2.914
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2095
_refine_ls_R_factor_gt           0.0886
_refine_ls_R_factor_obs          0.0641
_refine_ls_shift/su_max          0.0330021
_refine_ls_shift/su_mean         0.0114297
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ + 1.23P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2491
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1547
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2163
_reflns_number_total             4861
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ISRN-Org-Chem-2014-728343-2.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1548646