#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$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       ω/2θ
_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_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
