#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008129.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_2008129
loop_
_publ_author_name
'Finnie, S.'
'Kennedy, A. R.'
'Prasad, K. V. R.'
'Ristic, R. I.'
'Sheen, D. B.'
'Sherwood, J. N.'
_publ_section_title
;
 <i>para</i>-Acetoxyacetanilide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              234
_journal_page_last               236
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H11 N O3 '
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.052(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2264(9)
_cell_length_b                   8.0250(18)
_cell_length_c                   16.5902(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.40
_cell_measurement_theta_min      17.75
_cell_volume                     961.5(3)
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2508
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             408.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                1235
_reflns_number_total             2331
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    bm1270.cif
_[local]_cod_data_source_block   paa
_[local]_cod_cif_authors_sg_H-M  'P 21/n     '
_[local]_cod_chemical_formula_sum_orig 'C10 H11 N O3 '
_cod_database_code               2008129
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+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_type_symbol
O1 0.85064(19) 0.48268(17) 0.14629(8) 0.0610(4) Uani d . 1 O
O2 0.74538(18) 0.28357(19) 0.22584(8) 0.0587(4) Uani d . 1 O
O3 1.33891(18) 0.36852(17) 0.53004(8) 0.0570(4) Uani d . 1 O
N1 1.4043(2) 0.2456(2) 0.41091(10) 0.0501(4) Uani d . 1 N
C1 0.5499(3) 0.3664(3) 0.11799(13) 0.0620(6) Uani d . 1 C
H1A 0.5181 0.4677 0.0900 0.093 Uiso calc R 1 H
H1B 0.4555 0.3403 0.1553 0.093 Uiso calc R 1 H
H1C 0.5595 0.2772 0.0798 0.093 Uiso calc R 1 H
C2 0.7302(3) 0.3880(2) 0.16277(11) 0.0468(4) Uani d . 1 C
C3 0.9153(2) 0.2843(3) 0.27099(11) 0.0499(5) Uani d . 1 C
C4 0.9278(3) 0.3710(3) 0.34193(12) 0.0532(5) Uani d . 1 C
C5 1.0893(3) 0.3620(2) 0.38963(13) 0.0507(5) Uani d . 1 C
C6 1.2373(2) 0.2660(2) 0.36490(11) 0.0453(5) Uani d . 1 C
C7 1.2212(3) 0.1813(3) 0.29181(11) 0.0506(5) Uani d . 1 C
C8 1.0602(3) 0.1896(3) 0.24494(12) 0.0546(5) Uani d . 1 C
C9 1.4451(2) 0.2905(2) 0.48847(11) 0.0457(4) Uani d . 1 C
C10 1.6323(3) 0.2337(3) 0.51985(13) 0.0552(5) Uani d . 1 C
H10A 1.6920 0.3228 0.5493 0.083 Uiso calc R 1 H
H10B 1.7064 0.2024 0.4754 0.083 Uiso calc R 1 H
H10C 1.6181 0.1396 0.5548 0.083 Uiso calc R 1 H
H4 0.824(3) 0.439(3) 0.3597(12) 0.065(6) Uiso d . 1 H
H5 1.102(3) 0.418(3) 0.4419(12) 0.060(6) Uiso d . 1 H
H7 1.321(3) 0.116(3) 0.2765(12) 0.060(6) Uiso d . 1 H
H8 1.048(3) 0.135(3) 0.1964(14) 0.066(6) Uiso d . 1 H
H1N 1.485(3) 0.182(3) 0.3891(13) 0.062(6) Uiso d . 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 0.0593(9) 0.0559(8) 0.0672(9) -0.0093(7) -0.0054(7) 0.0145(7)
O2 0.0441(7) 0.0707(9) 0.0602(9) -0.0130(7) -0.0120(6) 0.0187(7)
O3 0.0542(8) 0.0635(9) 0.0535(8) 0.0058(7) 0.0037(6) -0.0029(7)
N1 0.0430(9) 0.0558(10) 0.0511(10) 0.0077(7) -0.0049(7) -0.0068(7)
C1 0.0468(11) 0.0722(14) 0.0657(13) 0.0089(10) -0.0137(9) -0.0048(11)
C2 0.0458(10) 0.0459(10) 0.0484(10) 0.0034(8) -0.0019(8) -0.0014(8)
C3 0.0415(10) 0.0556(11) 0.0521(11) -0.0080(8) -0.0063(8) 0.0144(9)
C4 0.0427(10) 0.0536(11) 0.0632(13) 0.0006(9) 0.0000(9) 0.0054(10)
C5 0.0463(11) 0.0488(11) 0.0567(11) 0.0033(8) -0.0035(9) -0.0029(9)
C6 0.0426(10) 0.0452(10) 0.0476(11) -0.0009(8) -0.0030(8) 0.0047(8)
C7 0.0489(11) 0.0568(11) 0.0461(11) 0.0045(9) 0.0016(9) 0.0000(9)
C8 0.0566(12) 0.0631(12) 0.0438(11) -0.0047(10) -0.0026(9) 0.0029(10)
C9 0.0434(10) 0.0435(10) 0.0498(11) -0.0024(8) -0.0021(8) 0.0041(8)
C10 0.0492(11) 0.0630(13) 0.0525(11) 0.0013(9) -0.0080(9) 0.0013(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -4 2
-1 -4 -3
1 -4 1
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
C2 O2 C3 117.09(14) yes
C9 N1 C6 129.25(17) yes
O1 C2 O2 122.39(17) yes
O1 C2 C1 126.34(18) yes
O2 C2 C1 111.26(16) yes
C4 C3 C8 121.59(17) ?
C4 C3 O2 119.12(17) yes
C8 C3 O2 119.17(18) yes
C3 C4 C5 119.48(19) ?
C4 C5 C6 120.00(19) ?
C7 C6 C5 119.08(17) ?
C7 C6 N1 117.21(17) yes
C5 C6 N1 123.69(17) yes
C8 C7 C6 120.74(19) ?
C3 C8 C7 119.10(19) ?
O3 C9 N1 123.43(17) yes
O3 C9 C10 122.37(17) yes
N1 C9 C10 114.19(17) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.195(2) yes
O2 C2 1.342(2) yes
O2 C3 1.415(2) yes
O3 C9 1.222(2) yes
N1 C9 1.358(3) yes
N1 C6 1.414(2) yes
C1 C2 1.487(3) yes
C3 C4 1.368(3) ?
C3 C8 1.376(3) ?
C4 C5 1.388(3) ?
C5 C6 1.392(3) ?
C6 C7 1.391(3) ?
C7 C8 1.377(3) ?
C9 C10 1.503(3) yes
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
C3 O2 C2 O1 -2.7(3) yes
C3 O2 C2 C1 176.39(16) ?
C2 O2 C3 C4 99.8(2) yes
C2 O2 C3 C8 -84.1(2) yes
C8 C3 C4 C5 -0.9(3) ?
O2 C3 C4 C5 175.10(17) ?
C3 C4 C5 C6 0.4(3) ?
C4 C5 C6 C7 0.6(3) ?
C4 C5 C6 N1 -177.91(17) ?
C9 N1 C6 C7 -168.3(2) yes
C9 N1 C6 C5 10.3(3) yes
C5 C6 C7 C8 -1.1(3) ?
N1 C6 C7 C8 177.53(18) ?
C4 C3 C8 C7 0.5(3) ?
O2 C3 C8 C7 -175.55(17) ?
C6 C7 C8 C3 0.6(3) ?
C6 N1 C9 O3 -4.8(3) yes
C6 N1 C9 C10 174.36(17) ?