#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200528.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_2200528 loop_ _publ_author_name 'Kennedy, Alan R. ' 'Khalaf, Abedawn I.' 'Suckling, Colin J.' 'Waigh, Roger D. ' _publ_section_title ; Ethyl 2-aminooxazole-5-carboxylate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o832 _journal_page_last o833 _journal_paper_doi 10.1107/S1600536801013058 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C6 H8 N2 O3' _chemical_formula_moiety 'C6 H8 N2 O3' _chemical_formula_sum 'C6 H8 N2 O3' _chemical_formula_weight 156.14 _chemical_name_common 'Ethyl 2-aminooxazole-5-carboxylate' _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 113.592(7) _cell_angle_beta 93.831(4) _cell_angle_gamma 95.557(4) _cell_formula_units_Z 2 _cell_length_a 6.1295(6) _cell_length_b 7.8227(6) _cell_length_c 8.3961(8) _cell_measurement_reflns_used 1086 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.0 _cell_measurement_theta_min 1.0 _cell_volume 364.74(6) _computing_cell_refinement 'DENZO and COLLECT' _computing_data_collection 'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1988)' _computing_data_reduction 'DENZO and COLLECT' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full .977 _diffrn_measured_fraction_theta_max .977 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w scans to fill Ewald sphere' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .064 _diffrn_reflns_av_sigmaI/netI .0702 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3501 _diffrn_reflns_theta_full 25.31 _diffrn_reflns_theta_max 25.31 _diffrn_reflns_theta_min 2.67 _diffrn_standards_decay_% none _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .116 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cut needle' _exptl_crystal_F_000 164 _exptl_crystal_size_max .20 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .08 _refine_diff_density_max .213 _refine_diff_density_min -.204 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1300 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all .0847 _refine_ls_R_factor_gt .0500 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0404P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1264 _reflns_number_gt 905 _reflns_number_total 1300 _reflns_threshold_expression I>2\s(I) _cod_data_source_file om6045.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0404P] 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^)+(0.0599P)^2^+0.0404P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2200528 _cod_database_fobs_code 2200528 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 O1 .1957(2) .0855(2) .6651(2) .0328(5) Uani d . 1 . . O O2 .4822(3) .2378(2) .4979(2) .0421(5) Uani d . 1 . . O O3 .7277(2) .3524(2) .7411(2) .0375(5) Uani d . 1 . . O N1 .2431(3) .0900(3) .9343(3) .0367(6) Uani d . 1 . . N N2 -.0923(3) -.0567(3) .7513(3) .0379(6) Uani d . 1 . . N H1 -.177(4) -.081(3) .650(4) .044(7) Uiso d . 1 . . H H2 -.154(4) -.078(4) .833(4) .053(9) Uiso d . 1 . . H C1 .1110(4) .0373(3) .7880(3) .0318(6) Uani d . 1 . . C C2 .4295(4) .1815(3) .9050(3) .0350(6) Uani d . 1 . . C H3 .5576 .2374 .9870 .042 Uiso calc R 1 . . H C3 .4056(4) .1810(3) .7453(3) .0321(6) Uani d . 1 . . C C4 .5378(4) .2567(3) .6467(3) .0330(6) Uani d . 1 . . C C5 .8751(4) .4369(3) .6566(3) .0372(6) Uani d . 1 . . C H4 .7990 .5214 .6171 .045 Uiso calc R 1 . . H H5 .9237 .3380 .5535 .045 Uiso calc R 1 . . H C6 1.0705(4) .5467(3) .7889(3) .0383(7) Uani d . 1 . . C H6 1.0213 .6483 .8874 .057 Uiso calc R 1 . . H H7 1.1774 .6005 .7341 .057 Uiso calc R 1 . . H H8 1.1400 .4627 .8313 .057 Uiso calc R 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 O1 .0256(9) .0362(10) .0330(10) -.0055(7) -.0047(7) .0138(8) O2 .0380(10) .0526(12) .0329(11) -.0065(8) -.0061(8) .0188(9) O3 .0302(9) .0463(11) .0328(10) -.0108(8) -.0054(8) .0180(9) N1 .0269(11) .0463(13) .0331(12) -.0052(10) -.0066(9) .0162(11) N2 .0296(13) .0458(14) .0365(14) -.0070(10) -.0060(11) .0193(12) C1 .0280(13) .0317(14) .0365(14) .0001(11) .0001(11) .0165(12) C2 .0242(13) .0412(15) .0349(15) -.0055(11) -.0074(11) .0146(13) C3 .0251(13) .0326(14) .0337(14) -.0025(11) -.0042(10) .0113(12) C4 .0264(13) .0305(14) .0364(15) -.0021(11) -.0063(11) .0108(12) C5 .0313(14) .0420(15) .0353(14) -.0078(12) -.0016(11) .0164(12) C6 .0344(14) .0387(15) .0402(15) -.0001(12) .0002(12) .0164(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 '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 C1 O1 C3 103.55(16) C4 O3 C5 116.24(17) C1 N1 C2 103.52(18) C1 N2 H1 121.7(16) C1 N2 H2 119.1(18) H1 N2 H2 118(2) N1 C1 N2 126.9(2) N1 C1 O1 114.76(19) N2 C1 O1 118.4(2) C3 C2 N1 110.8(2) C3 C2 H3 124.6 N1 C2 H3 124.6 C2 C3 O1 107.37(19) C2 C3 C4 135.6(2) O1 C3 C4 117.01(19) O2 C4 O3 124.5(2) O2 C4 C3 124.6(2) O3 C4 C3 110.9(2) O3 C5 C6 107.33(19) O3 C5 H4 110.2 C6 C5 H4 110.2 O3 C5 H5 110.2 C6 C5 H5 110.2 H4 C5 H5 108.5 C5 C6 H6 109.5 C5 C6 H7 109.5 H6 C6 H7 109.5 C5 C6 H8 109.5 H6 C6 H8 109.5 H7 C6 H8 109.5 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 O1 C1 . 1.350(3) ? O1 C3 . 1.401(3) ? O2 C4 . 1.218(3) ? O3 C4 . 1.333(3) ? O3 C5 . 1.449(3) ? N1 C1 . 1.316(3) ? N1 C2 . 1.378(3) ? N2 C1 . 1.334(3) ? N2 H1 . .90(3) ? N2 H2 . .87(3) ? C2 C3 . 1.337(3) ? C2 H3 . .9500 ? C3 C4 . 1.443(3) ? C5 C6 . 1.505(3) ? C5 H4 . .9900 ? C5 H5 . .9900 ? C6 H6 . .9800 ? C6 H7 . .9800 ? C6 H8 . .9800 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C2 N1 C1 N2 -179.7(2) C2 N1 C1 O1 .4(3) C3 O1 C1 N1 -.5(3) C3 O1 C1 N2 179.6(2) C1 N1 C2 C3 -.2(3) N1 C2 C3 O1 -.1(3) N1 C2 C3 C4 178.0(3) C1 O1 C3 C2 .3(2) C1 O1 C3 C4 -178.2(2) C5 O3 C4 O2 -.5(3) C5 O3 C4 C3 -179.6(2) C2 C3 C4 O2 179.6(3) O1 C3 C4 O2 -2.5(4) C2 C3 C4 O3 -1.3(4) O1 C3 C4 O3 176.64(18) C4 O3 C5 C6 176.58(19) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 4425339 2 PubChem 5260193