#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 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       ω/2θ
_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_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
