5-Iodo-3-phenyl-2,1-benzoxazole
Teslenko, Yuriy; Matiychuk, Vasyl S.; Kinzhybalo, Vasyl; Lis, Tadeusz; Obushak, Mykola D.; Acta Crystallographica Section E 69 (2013) o508–; doi:10.1107/S1600536813005862

data_2237620
_publ_section_title
;
 5-Iodo-3-phenyl-2,1-benzoxazole
;
_journal_coeditor_code           GK2554
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o508
_journal_paper_doi               10.1107/S1600536813005862
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H8 I N O'
_chemical_formula_moiety         'C13 H8 I N O'
_chemical_formula_sum            'C13 H8 I N O'
_chemical_formula_weight         321.10
_chemical_melting_point_gt       390
_chemical_melting_point_lt       391
_chemical_name_common            5-iodo-3-phenylbenzo[c]isoxazole
_chemical_name_systematic
;
5-Iodo-3-phenyl-2,1-benzoxazole
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.381(3)
_cell_length_b                   15.225(7)
_cell_length_c                   13.749(7)
_cell_measurement_reflns_used    15060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.66
_cell_measurement_theta_min      2.97
_cell_volume                     1122.2(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Kuma KM-4-CCD four-circle'
_diffrn_measurement_method       '\w scans'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15060
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         34.66
_diffrn_reflns_theta_min         2.97
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.980
_refine_diff_density_min         -1.006
_refine_ls_abs_structure_details 'Flack (1983), 1659 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4621
_reflns_number_total             6015
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2554.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237620
_cod_database_fobs_code          2237620