#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007240.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007240 loop_ _publ_author_name 'F. Ekkehardt Hahn' 'Lutz Imhof' 'Thomas L\"ugger' _publ_section_title ; 2,2'-Bibenzoxazole ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 668 _journal_page_last 669 _journal_paper_doi 10.1107/S0108270197018143 _journal_volume 54 _journal_year 1998 _chemical_formula_sum 'C14 H8 N2 O2' _chemical_formula_weight 236.23 _chemical_name_systematic ; 2,2'-bibenzoxazole ; _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 94.19(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.644(3) _cell_length_b 16.559(5) _cell_length_c 7.007(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 11.5 _cell_measurement_theta_min 5 _cell_volume 537.4(4) _computing_cell_refinement CAD-4 _computing_data_collection 'CAD-4 (Enraf Nonius, 1990)' _computing_data_reduction 'MolEN (Enraf Nonius, 1992)' _computing_molecular_graphics 'ZORTEP (Zsolnai & Pritzkow, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _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 0.0267 _diffrn_reflns_av_sigmaI/netI 0.0200 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1064 _diffrn_reflns_theta_full 24.94 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 2.46 _diffrn_standards_decay_% 1.8 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.101 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_meas 1.460 _exptl_crystal_density_method 'flotation in CHCl~3~/CH~2~Cl~2~' _exptl_crystal_description prism _exptl_crystal_F_000 244 _exptl_crystal_size_max 0.61 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.270 _refine_diff_density_min -0.186 _refine_ls_extinction_coef 0.14(2) _refine_ls_extinction_method SHELXL97_(Sheldrick,_1997) _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 99 _refine_ls_number_reflns 944 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0444 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1328 _reflns_number_gt 791 _reflns_number_total 944 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file ka1251.cif _cod_data_source_block diox _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2007240 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O .0970(3) .02045(7) .26172(16) .0465(4) Uani d . 1 . . O N .2691(3) .07883(8) .53588(19) .0424(5) Uani d . 1 . . N C1 .0971(4) .02636(10) .4531(2) .0415(5) Uani d . 1 . . C C2 .2969(4) .07769(10) .2156(2) .0409(5) Uani d . 1 . . C C3 .3819(4) .09737(12) .0386(3) .0489(5) Uani d . 1 . . C C4 .5878(4) .15730(12) .0379(3) .0531(6) Uani d . 1 . . C C5 .6953(4) .19479(12) .2048(3) .0543(6) Uani d . 1 . . C C6 .6088(4) .17412(12) .3806(3) .0506(5) Uani d . 1 . . C C7 .4026(3) .11335(10) .3840(2) .0399(5) Uani d . 1 . . C H31 .302(5) .0713(14) -.077(3) .063(6) Uiso d . 1 . . H H41 .648(5) .1739(14) -.078(3) .069(6) Uiso d . 1 . . H H51 .843(5) .2344(13) .197(3) .060(6) Uiso d . 1 . . H H61 .687(5) .1994(12) .499(3) .058(6) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O .0434(8) .0507(8) .0454(7) -.0089(5) .0043(5) -.0006(5) N .0369(8) .0475(9) .0432(8) -.0033(6) .0056(6) -.0020(6) C1 .0361(9) .0437(9) .0452(9) .0017(7) .0059(7) .0023(7) C2 .0344(9) .0420(9) .0468(9) .0002(7) .0056(7) .0015(7) C3 .0477(10) .0556(11) .0437(10) .0030(8) .0040(8) .0017(8) C4 .0492(10) .0574(12) .0542(11) .0025(9) .0139(8) .0133(9) C5 .0472(11) .0483(11) .0686(13) -.0072(8) .0131(9) .0049(9) C6 .0434(10) .0503(10) .0590(12) -.0072(8) .0108(8) -.0084(9) C7 .0338(9) .0410(9) .0453(9) .0008(7) .0065(6) .0002(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 O C2 . 103.40(13) yes C1 N C7 . 103.21(14) yes C3 C2 C7 . 124.47(17) yes C3 C2 O . 128.21(16) yes C7 C2 O . 107.32(15) yes C2 C3 C4 . 114.88(17) yes C2 C7 C6 . 119.92(16) yes C2 C7 N . 109.14(15) yes C6 C7 N . 130.94(16) yes C6 C5 C4 . 122.51(19) yes C5 C6 C7 . 116.38(18) yes N C1 O . 116.92(15) yes N C1 C1 3_556 126.1(2) yes O C1 C1 3_556 117.01(19) yes C3 C4 C5 . 121.83(17) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O C1 . 1.345(2) yes O C2 . 1.381(2) yes N C1 . 1.289(2) yes N C7 . 1.393(2) yes C2 C3 . 1.368(2) yes C2 C7 . 1.377(2) yes C3 C4 . 1.379(3) yes C7 C6 . 1.390(3) yes C5 C6 . 1.367(3) yes C5 C4 . 1.384(3) yes C1 C1 3_556 1.447(3) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 12230665