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_1548645
_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_formula_moiety         'C15 H9 Cl1 N4 O1'
_chemical_formula_sum            'C15 H9 Cl N4 O'
_chemical_formula_weight         296.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.488(6)
_cell_angle_beta                 90.485(7)
_cell_angle_gamma                102.759(8)
_cell_formula_units_Z            2
_cell_length_a                   7.5050(7)
_cell_length_b                   7.4836(10)
_cell_length_c                   13.4301(17)
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     703.37(15)
_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    'CAMERON (Watkin et al.,1996)'
_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 0.907
_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  0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4166
_diffrn_reflns_theta_full        25.251
_diffrn_reflns_theta_max         27.749
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0712
_refine_ls_R_factor_obs          0.0549
_refine_ls_shift/su_max          0.0001907
_refine_ls_shift/su_mean         0.0000622
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 54.5 81.4 69.7 31.4 19.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1238
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0696
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1543
_reflns_number_total             3007
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ISRN-Org-Chem-2014-728343-1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C15 H9 Cl1 N4 O1'
_cod_database_code               1548645