#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004750.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_2004750 loop_ _publ_author_name 'Feeder, N.' 'Jones, W.' _publ_section_title ; Structures of Four p-Amidoperbenzoic Acids ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 919 _journal_page_last 923 _journal_paper_doi 10.1107/S0108270195016271 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C12 H15 N1 O4' _chemical_formula_sum 'C12 H15 N O4' _chemical_formula_weight 237.26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 111.59(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.729(5) _cell_length_b 14.026(7) _cell_length_c 8.654(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 13 _cell_measurement_theta_min 9 _cell_volume 1210.9(10) _computing_cell_refinement CAD4 _computing_data_collection 'CAD4 (Enraf--Nonius, 1989)' _computing_data_reduction CAD4 _computing_structure_refinement 'SHELXL76 (Sheldrick, 1976)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2238 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type none _exptl_crystal_colour 'white transparent' _exptl_crystal_density_diffrn 1.30 _exptl_crystal_description rod _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.46 _refine_diff_density_min -0.21 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.286 _refine_ls_number_parameters 164 _refine_ls_number_reflns 842 _refine_ls_R_factor_obs 0.068 _refine_ls_shift/esd_max 0.22 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.068 _reflns_number_observed 842 _reflns_number_total 2238 _reflns_observed_criterion F>3\s(F) _cod_data_source_file hu1075.cif _cod_data_source_block hu1075d _cod_original_cell_volume 1211 _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C12 H15 N1 O4' _cod_database_code 2004750 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 C(1) .036(4) .039(4) .058(6) -.001(3) .016(4) .003(4) C(2) .048(4) .033(4) .094(7) -.005(4) .034(5) -.009(5) C(3) .037(4) .048(5) .075(7) -.004(4) .029(4) .001(4) C(4) .044(4) .036(4) .055(5) .004(4) .022(4) .002(4) C(5) .042(4) .039(4) .084(7) 0(4) .030(4) .003(4) C(6) .042(4) .037(4) .077(6) -.011(3) .023(4) -.005(4) C(7) .045(4) .044(5) .083(7) -.002(4) .036(5) .007(4) C(8) .052(5) .044(5) .106(8) .002(4) .042(5) -.014(5) C(9) .046(5) .068(6) .153(11) .002(5) .032(6) -.036(6) C(10) .073(7) .067(6) .168(12) .014(5) .040(8) -.021(7) C(11) .056(5) .051(5) .135(9) .001(4) .045(6) -.024(6) C(12) .098(8) .103(8) .095(9) .021(6) .030(8) -.001(7) N(1) .038(3) .039(3) .088(5) -.001(3) .029(4) -.014(4) O(8) .054(3) .050(3) .196(7) -.011(3) .070(4) -.036(4) O(71) .055(3) .041(3) .115(5) -.001(3) .043(3) -.007(3) O(72) .050(3) .050(3) .191(7) .002(3) .070(4) -.008(4) O(73) .061(4) .061(4) .279(11) -.008(3) .094(6) -.028(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .3509(6) .7856(5) .2302(9) .044(5) C(2) .4755(7) .8283(5) .2668(10) .058(5) C(3) .5801(7) .7787(5) .2534(9) .053(5) C(4) .5640(7) .6841(5) .1997(9) .045(4) C(5) .4404(7) .6412(5) .1643(10) .053(5) C(6) .3349(7) .6914(5) .1794(10) .052(5) C(7) .6723(7) .6266(5) .1818(11) .057(5) C(8) .1269(8) .8139(5) .2437(11) .100(6) C(9) .0457(8) .8880(6) .2898(14) .089(7) C(10) -.0827(9) .9045(6) .1633(16) .103(8) C(11) -0.1721(8) .9747(5) .2138(13) .081(6) C(12) -0.3002(10) .9909(7) .0695(13) .099(8) N(1) .2493(5) .8411(4) .2523(8) .055(4) O(8) .0854(5) .7331(4) .2073(9) .100(4) O(71) .6657(5) .5440(4) .1438(7) .070(4) O(72) .7801(5) .6809(4) .2082(9) .097(4) O(73) .8847(6) .6236(5) .1864(12) .134(6) H(1N) .2730(5) .9155(4) .2801(8) .09(3) H(2) .4895(7) .9018(5) .3065(10) .063(10) H(3) .6764(7) .8129(5) .2847(9) .063(10) H(5) .4263(7) .5677(5) .1245(10) .063(10) H(6) .2391(7) .6569(5) .1511(10) .063(10) H(73) .945(12) .672(9) .180(15) .20(6) H(91) .1012(8) .9541(6) .3148(14) .12(3) H(92) .0308(8) .8647(6) .4008(14) .12(3) H(101) -.0673(9) .9332(6) .0558(16) .18(4) H(102) -0.1347(9) .8372(6) .1314(16) .18(4) H(111) -0.1202(8) 1.0418(5) .2509(13) .13(3) H(112) -0.1940(8) .9453(5) .3163(13) .13(3) H(121) -0.3625(10) 1.0400(7) .1051(13) .20(3) H(122) -0.3523(10) .9239(7) .0323(13) .20(3) H(123) -0.2785(10) 1.0204(7) -.0331(13) .20(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(8) N(1) C(1) 128.7(7) no C(2) C(1) N(1) 117.3(7) no C(6) C(1) N(1) 124.0(7) no C(6) C(1) C(2) 118.7(7) no C(3) C(2) C(1) 120.9(7) no C(2) C(3) C(4) 120.7(8) no C(5) C(4) C(7) 117.9(7) no C(3) C(4) C(7) 123.5(8) no C(3) C(4) C(5) 118.5(7) no C(6) C(5) C(4) 120.6(8) no C(5) C(6) C(1) 120.5(8) no O(72) C(7) C(4) 109.8(7) no O(71) C(7) C(4) 126.2(8) no O(71) C(7) O(72) 124.0(8) no O(73) O(72) C(7) 109.1(6) no H(73) O(73) O(72) 101(7) no O(8) C(8) N(1) 122.4(8) no C(9) C(8) N(1) 116.1(8) no C(9) C(8) O(8) 121.4(8) no C(10) C(9) C(8) 113.5(9) no C(9) C(10) C(11) 114.2(10) no C(12) C(11) C(10) 109.6(10) no C(8) N(1) H(1N) 115.6(5) no H(6) C(6) C(1) 119.8(5) no C(5) C(6) H(6) 119.7(5) no H(5) C(5) C(4) 119.7(5) no H(5) C(5) C(6) 119.7(5) no H(3) C(3) C(4) 119.6(5) no C(2) C(3) H(3) 119.7(5) no H(2) C(2) C(1) 119.6(5) no H(2) C(2) C(3) 119.5(5) no H(112) C(11) H(111) 109.5 no H(91) C(9) C(8) 108.4(5) no C(10) C(11) H(111) 109.4(6) no C(10) C(11) H(112) 109.5(7) no C(12) C(11) H(111) 109.4(6) no C(12) C(11) H(112) 109.5(7) no H(92) C(9) C(8) 108.4(7) no H(92) C(9) H(91) 109.5 no C(10) C(9) H(91) 108.6(6) no C(10) C(9) H(92) 108.3(7) no H(101) C(10) C(11) 108.3(7) no H(101) C(10) C(9) 108.1(7) no H(102) C(10) C(11) 108.3(6) no H(102) C(10) C(9) 108.4(6) no H(102) C(10) H(101) 109.5 no H(121) C(12) C(11) 109.5(6) no H(122) C(12) C(11) 109.4(6) no H(122) C(12) H(121) 109.5 no H(123) C(12) C(11) 109.5(7) no H(123) C(12) H(121) 109.5 no H(123) C(12) H(122) 109.5 no C(1) N(1) H(1N) 115.7(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.391(10) no C(2) C(3) 1.361(11) no C(3) C(4) 1.395(11) no C(4) C(5) 1.385(11) no C(5) C(6) 1.379(11) no C(6) C(1) 1.383(11) no C(7) C(4) 1.468(11) no C(7) O(71) 1.199(10) no C(7) O(72) 1.333(10) no O(72) O(73) 1.447(9) no O(73) H(73) 0.95(12) no C(1) N(1) 1.409(10) no C(8) N(1) 1.343(10) no C(8) O(8) 1.216(10) no C(8) C(9) 1.502(12) no C(9) C(10) 1.429(13) no C(10) C(11) 1.546(13) no C(11) C(12) 1.495(14) no H(1N) N(1) 1.080 no H(5) C(5) 1.080 no H(2) C(2) 1.080 no H(111) C(11) 1.080 no H(91) C(9) 1.080 no H(102) C(10) 1.080 no H(122) C(12) 1.080 no H(101) C(10) 1.080 no H(6) C(6) 1.080 no H(3) C(3) 1.080 no H(112) C(11) 1.080 no H(92) C(9) 1.080 no H(121) C(12) 1.080 no H(123) C(12) 1.080 no 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 _geom_torsion_publ_flag C5 C4 C7 O72 175.2 no C5 C4 C7 O71 -2.4 no C3 C4 C7 O72 -6.1 no C3 C4 C7 O71 176.3 no C7 C4 C5 C6 179.7 no C7 C4 C5 H5 -0.2 no C3 C4 C5 C6 1.0 no C3 C4 C5 H5 -179.0 no C7 C4 C3 H3 -0.2 no C7 C4 C3 C2 179.8 no C5 C4 C3 H3 178.4 no C5 C4 C3 C2 -1.5 no O73 O72 C7 C4 -178.7 no O73 O72 C7 O71 -1.0 no C7 O72 O73 H73 166.0 no H1N N1 C1 C6 -174.0 no H1N N1 C1 C2 8.0 no C8 N1 C1 C6 6.2 no C8 N1 C1 C2 -171.9 no H1N N1 C8 O8 177.2 no H1N N1 C8 C9 -5.7 no C1 N1 C8 O8 -2.9 no C1 N1 C8 C9 174.2 no N1 C1 C6 H6 1.6 no N1 C1 C6 C5 -178.5 no C2 C1 C6 H6 179.6 no C2 C1 C6 C5 -0.5 no N1 C1 C2 C3 178.1 no N1 C1 C2 H2 -1.9 no C6 C1 C2 C3 -0.1 no C6 C1 C2 H2 179.9 no C1 C6 C5 C4 0.0 no C1 C6 C5 H5 180.0 no H6 C6 C5 C4 179.9 no H6 C6 C5 H5 -0.2 no C4 C3 C2 C1 1.1 no C4 C3 C2 H2 -178.9 no H3 C3 C2 C1 -178.9 no H3 C3 C2 H2 1.2 no N1 C8 C9 H91 3.9 no N1 C8 C9 H92 -114.9 no N1 C8 C9 C10 124.7 no O8 C8 C9 H91 -179.0 no O8 C8 C9 H92 62.3 no O8 C8 C9 C10 -58.2 no H111 C11 C10 C9 56.9 no H111 C11 C10 H101 -63.6 no H111 C11 C10 H102 177.7 no H112 C11 C10 C9 -63.1 no H112 C11 C10 H101 176.4 no H112 C11 C10 H102 57.8 no C12 C11 C10 C9 176.8 no C12 C11 C10 H101 56.3 no C12 C11 C10 H102 -62.3 no H111 C11 C12 H121 -60.0 no H111 C11 C12 H122 -180.0 no H111 C11 C12 H123 60.0 no H112 C11 C12 H121 59.9 no H112 C11 C12 H122 -60.0 no H112 C11 C12 H123 180.0 no C10 C11 C12 H121 -180.0 no C10 C11 C12 H122 60.1 no C10 C11 C12 H123 -59.9 no C8 C9 C10 C11 175.4 no C8 C9 C10 H101 -63.9 no C8 C9 C10 H102 54.6 no H91 C9 C10 C11 -63.9 no H91 C9 C10 H101 56.7 no H91 C9 C10 H102 175.3 no H92 C9 C10 C11 55.0 no H92 C9 C10 H101 173.6 no H92 C9 C10 H102 -65.8 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 85647163