#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004749.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_2004749 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 'C11 H13 N1 O4' _chemical_formula_sum 'C11 H13 N O4' _chemical_formula_weight 223.2 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.750(3) _cell_length_b 14.477(6) _cell_length_c 6.875(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 15 _cell_measurement_theta_min 8 _cell_volume 1069.9(7) _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_av_R_equivalents 0.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1826 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.11 _exptl_absorpt_correction_type none _exptl_crystal_colour 'white transparent' _exptl_crystal_density_diffrn 1.39 _exptl_crystal_description cuboid _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.28 _refine_diff_density_min -0.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.88 _refine_ls_hydrogen_treatment 'see text' _refine_ls_number_parameters 105 _refine_ls_number_reflns 791 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.120 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.054 _reflns_number_observed 791 _reflns_number_total 1826 _reflns_observed_criterion F>3\s(F) _cod_data_source_file hu1075.cif _cod_data_source_block hu1075c _cod_original_formula_sum 'C11 H13 N1 O4' _cod_database_code 2004749 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) .024(2) .030(2) .045(3) -.002(2) .00 .00 C(2) .026(2) .025(2) .060(4) -.003(2) .00 .00 C(3) .024(2) .029(2) .058(4) -.004(2) .00 .00 C(4) .026(2) .026(2) .050(4) .000(2) .00 .00 C(5) .030(2) .019(2) .092(5) -.004(2) .00 .00 C(6) .028(2) .027(2) .084(5) -.006(2) .00 .00 C(7) .026(2) .030(2) .058(4) -.003(2) .00 .00 C(8) .024(2) .036(2) .058(4) -.001(2) .00 .00 C(9) .028(2) .032(2) .083(5) .001(2) .00 .00 C(10) .033(2) .037(3) .074(5) .006(2) .00 .00 C(11) .039(2) .040(3) .086(5) .010(2) .00 .00 N(1) .025(2) .028(2) .067(3) .000(2) .00 .00 O(8) .0240(10) .030(2) .111(4) -.0020(10) .00 .00 O(71) .034(2) .027(2) .121(4) -.0010(10) .00 .00 O(72) .026(2) .029(2) .097(4) .0020(10) .00 .00 O(73) .023(2) .040(2) .108(4) .003(2) .00 .00 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .3513(4) .2451(3) .2500 .033(2) C(2) .4663(4) .2887(3) .2500 .037(3) C(3) .5740(4) .2377(3) .2500 .037(3) C(4) .5685(4) .1416(3) .2500 .034(3) C(5) .4537(4) .0984(3) .2500 .044(3) C(6) .3445(4) .1497(3) .2500 .046(3) C(7) .6819(4) .0832(3) .2500 .038(3) C(8) .1234(4) .2809(3) .2500 .039(3) C(9) .0409(4) .3661(3) .2500 .048(3) C(10) -.0963(4) .3463(3) .2500 .048(3) C(11) -0.1717(5) .4363(3) .2500 .108(3) N(1) .2460(3) .3035(3) .2500 .040(2) O(8) .0856(3) .2016(2) .2500 .055(2) O(71) .6854(3) .0011(2) .2500 .061(3) O(72) .7832(3) .1379(2) .2500 .051(3) O(73) .8958(3) .0823(3) .2500 .057(3) H(1N) .2637(3) .3685(3) .2500 .09(2) H(2) .4706(4) .3549(3) .2500 .046(7) H(3) .6533(4) .2683(3) .2500 .046(7) H(5) .4494(4) .0322(3) .2500 .046(7) H(6) .2652(4) .1192(3) .2500 .046(7) H(73) .950(6) .125(5) .2500 .11(3) H(91) .0599(4) .4017(3) .1360 .067(13) H(101) -0.1168(4) .3112(3) .1360 .058(12) H(111) -0.2589(5) .4219(3) .2500 .081(12) H(112) -0.1518(5) .4716(3) .1360 .081(12) 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) 129.4(5) no C(2) C(1) N(1) 116.2(5) no C(6) C(1) N(1) 123.7(5) no C(6) C(1) C(2) 120.0(5) no C(3) C(2) C(1) 120.5(5) no C(2) C(3) C(4) 120.0(5) no C(5) C(4) C(7) 118.4(5) no C(3) C(4) C(7) 122.3(5) no C(3) C(4) C(5) 119.3(5) no C(6) C(5) C(4) 120.8(5) no C(5) C(6) C(1) 119.3(5) no O(72) C(7) C(4) 109.3(5) no O(71) C(7) C(4) 126.5(5) no O(71) C(7) O(72) 124.2(5) no O(73) O(72) C(7) 110.4(4) no H(73) O(73) O(72) 100.(5) no O(8) C(8) N(1) 123.4(5) no C(9) C(8) N(1) 111.8(5) no C(9) C(8) O(8) 124.8(5) no C(10) C(9) C(8) 114.8(5) no C(9) C(10) C(11) 110.9(5) no H(2) C(2) C(1) 119.8(4) no H(2) C(2) C(3) 119.8(3) no C(2) C(3) H(3) 120.1(3) no C(4) C(3) H(3) 119.9(3) no H(5) C(5) C(6) 119.6(4) no C(4) C(5) H(5) 119.6(4) no C(1) C(6) H(6) 120.4(4) no C(5) C(6) H(6) 120.3(4) no C(8) C(9) H(91) 108.2(2) no C(10) C(9) H(91) 108.1(2) no C(11) C(10) H(101) 109.1(2) no H(1N) N(1) C(1) 115.3(3) no H(1N) N(1) C(8) 115.3(3) no H(101) C(10) C(9) 109.1(2) no H(111) C(11) C(10) 109.4(4) no H(111) C(11) H(112) 109.5 no H(112) C(11) C(10) 109.5(2) 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) 1.388(8) no C(2) C(3) 1.373(8) no C(3) C(4) 1.393(8) no C(4) C(5) 1.384(8) no C(5) C(6) 1.389(8) no C(6) C(1) 1.384(8) no C(7) C(4) 1.484(8) no C(7) O(71) 1.191(7) no C(7) O(72) 1.345(7) no O(72) O(73) 1.454(6) no O(73) H(73) 0.85(7) no C(1) N(1) 1.412(7) no C(8) N(1) 1.358(7) no C(8) O(8) 1.218(8) no C(8) C(9) 1.518(8) no C(9) C(10) 1.502(8) no C(10) C(11) 1.534(9) no H(1N) N(1) 0.960 no H(3) C(3) 0.960 no H(6) C(6) 0.960 no H(112) C(11) 0.960 no H(2) C(2) 0.960 no H(5) C(5) 0.960 no H(91) C(9) 0.960 no H(101) C(10) 0.960 no H(111) C(11) 0.960 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 85647162