#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2009312
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
4-Acetoxy-3,5,6-trimethyl-2-(3-oxobutyl)phenyl 4-nitrobenzoate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Prabhakar, C.'
  'Vyas, K.'
  'Moses Babu, J.'
  'Sarma, M. R.'
  'Om Reddy, G.'
_chemical_formula_moiety  'C22 H23 N O7'
_chemical_formula_sum  'C22 H23 N O7'
_chemical_formula_weight  413.43
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  12.1860(10)
_cell_length_b  8.7763(9)
_cell_length_c  20.4128(9)
_cell_angle_alpha  90
_cell_angle_beta  104.593(4)
_cell_angle_gamma  90
_cell_volume  2112.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.300
_diffrn_ambient_temperature  298.2
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O(1) 0.31860(10)
  0.3025(2) 0.46697(7) 0.0555(4) Uani d ? . 1.000
  O(2) 0.2569(2) 0.1483(2) 0.37828(8) 0.0761(5) Uani d ? . 1.000
  O(3) 0.0892(3) -0.1654(3) 0.66440(10)
  0.1210(10)
  Uani d ? . 1.000
  O(4) 0.0190(2) -0.3082(3) 0.58010(10)
  0.1047(8) Uani d ? . 1.000
  O(5) -0.0124(2) 0.6793(3) 0.35100(10)
  0.1086(8) Uani d ? . 1.000
  O(6) 0.57080(10)
  0.6671(2) 0.34022(7) 0.0557(4) Uani d ? . 1.000
  O(7) 0.4966(2) 0.5771(3) 0.23620(10)
  0.1060(8) Uani d ? . 1.000
  N(1) 0.0731(2) -0.1986(3) 0.60520(10)
  0.0733(7) Uani d ? . 1.000
  C(1) 0.3802(2) 0.3915(2) 0.43031(9) 0.0490(5) Uani d ? . 1.000
  C(2) 0.3288(2) 0.5221(2) 0.39840(10)
  0.0480(5) Uani d ? . 1.000
  C(3) 0.3932(2) 0.6161(2) 0.36658(9) 0.0486(5) Uani d ? . 1.000
  C(4) 0.5023(2) 0.5693(2) 0.36812(9) 0.0482(5) Uani d ? . 1.000
  C(5) 0.5520(2) 0.4370(2) 0.39840(10)
  0.0523(5) Uani d ? . 1.000
  C(6) 0.4890(2) 0.3449(2) 0.43140(10)
  0.0529(5) Uani d ? . 1.000
  C(7) 0.2638(2) 0.1799(2) 0.43590(10)
  0.0516(5) Uani d ? . 1.000
  C(8) 0.2130(2) 0.0858(2) 0.48200(10)
  0.0491(5) Uani d ? . 1.000
  C(9) 0.2301(2) 0.1187(3) 0.54980(10)
  0.0681(7) Uani d ? . 1.000
  C(10) 0.1835(2) 0.0247(3) 0.59060(10)
  0.0727(8) Uani d ? . 1.000
  C(11) 0.1218(2) -0.0991(2) 0.56180(10)
  0.0575(6) Uani d ? . 1.000
  C(12) 0.1033(2) -0.1338(2) 0.49460(10)
  0.0536(5) Uani d ? . 1.000
  C(13) 0.1494(2) -0.0391(2) 0.45450(10)
  0.0499(5) Uani d ? . 1.000
  C(14) 0.2073(2) 0.5604(2) 0.39660(10)
  0.0547(5) Uani d ? . 1.000
  C(15) 0.1256(2) 0.5103(3) 0.33040(10)
  0.0576(6) Uani d ? . 1.000
  C(16) 0.0092(2) 0.5766(3) 0.31810(10)
  0.0635(6) Uani d ? . 1.000
  C(17) -0.0786(2) 0.5102(4) 0.25990(10)
  0.0855(8) Uani d ? . 1.000
  C(18) 0.3477(2) 0.7637(3) 0.33280(10)
  0.0680(7) Uani d ? . 1.000
  C(19) 0.5633(2) 0.6576(3) 0.27280(10)
  0.0626(6) Uani d ? . 1.000
  C(20) 0.6464(2) 0.7603(3) 0.25330(10)
  0.0747(8) Uani d ? . 1.000
  C(21) 0.6700(2) 0.3933(3) 0.39530(10)
  0.0764(8) Uani d ? . 1.000
  C(22) 0.5356(2) 0.1976(3) 0.46520(10)
  0.0716(7) Uani d ? . 1.000
  H(1) 0.2718 0.2101 0.5689 0.092 Uiso c ? . 1.000
  H(2) 0.1957 0.0321 0.6393 0.116 Uiso c ? . 1.000
  H(3) 0.0609 -0.2177 0.4771 0.073 Uiso c ? . 1.000
  H(4) 0.1347 -0.0578 0.4104 0.050 Uiso c ? . 1.000
  H(5) 0.2020 0.6715 0.4046 0.062 Uiso c ? . 1.000
  H(6) 0.1847 0.5078 0.4343 0.072 Uiso c ? . 1.000
  H(7) 0.1549 0.5460 0.2911 0.087 Uiso c ? . 1.000
  H(8) 0.1226 0.3965 0.3289 0.072 Uiso c ? . 1.000
  H(9) -0.0532 0.4304 0.2403 0.142 Uiso c ? . 1.000
  H(10) -0.1426 0.4910 0.2736 0.164 Uiso c ? . 1.000
  H(11) -0.1118 0.5758 0.2367 0.130 Uiso c ? . 1.000
  H(12) 0.4041 0.8298 0.3303 0.090 Uiso c ? . 1.000
  H(13) 0.2870 0.8126 0.3459 0.184 Uiso c ? . 1.000
  H(14) 0.3063 0.7511 0.2917 0.126 Uiso c ? . 1.000
  H(15) 0.6355 0.8769 0.2577 0.172 Uiso c ? . 1.000
  H(16) 0.6438 0.7309 0.2141 0.093 Uiso c ? . 1.000
  H(17) 0.7197 0.7351 0.2857 0.101 Uiso c ? . 1.000
  H(18) 0.6741 0.3090 0.3683 0.098 Uiso c ? . 1.000
  H(19) 0.7074 0.4637 0.3870 0.167 Uiso c ? . 1.000
  H(20) 0.7198 0.3626 0.4451 0.140 Uiso c ? . 1.000
  H(21) 0.5251 0.1179 0.4344 0.131 Uiso c ? . 1.000
  H(22) 0.6097 0.2057 0.4825 0.101 Uiso c ? . 1.000
  H(23) 0.4926 0.1606 0.4901 0.104 Uiso c ? . 1.000
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
  O(1) 0.0710(9) 0.0488(7) 0.0471(7) -0.0120(6) 0.0155(6) -0.0024(6)
  O(2) 0.1060(10)
  0.0740(10)
  0.0495(9) -0.0304(9) 0.0219(8) -0.0114(8)
  O(3) 0.190(3) 0.113(2) 0.082(2) -0.029(2) 0.074(2) 0.0050(10)
  O(4) 0.118(2) 0.0950(10)
  0.107(2) -0.0320(10)
  0.0400(10)
  0.0190(10)
  O(5) 0.0770(10)
  0.107(2) 0.127(2) 0.0350(10)
  -0.0030(10)
  -0.0400(10)
  O(6) 0.0539(8) 0.0592(8) 0.0538(8) -0.0056(6) 0.0129(6) 0.0020(6)
  O(7) 0.139(2) 0.116(2) 0.0660(10)
  -0.0500(10)
  0.0310(10)
  -0.0190(10)
  N(1) 0.0770(10)
  0.0680(10)
  0.0830(10)
  0.0070(10)
  0.0350(10)
  0.0180(10)
  C(1) 0.0570(10)
  0.0460(10)
  0.0427(9) -0.0037(8) 0.0092(8) -0.0014(8)
  C(2) 0.0490(10)
  0.0460(10)
  0.0460(10)
  0.0017(8) 0.0080(7) -0.0038(8)
  C(3) 0.0530(10)
  0.0433(9) 0.0480(10)
  0.0041(8) 0.0089(8) 0.0017(8)
  C(4) 0.0496(9) 0.0470(9) 0.0460(9) -0.0022(7) 0.0083(8) -0.0009(8)
  C(5) 0.0480(10)
  0.0550(10)
  0.0500(10)
  0.0058(8) 0.0051(8) 0.0013(9)
  C(6) 0.0570(10)
  0.0460(10)
  0.0490(10)
  0.0044(8) 0.0014(8) 0.0031(8)
  C(7) 0.0580(10)
  0.0500(10)
  0.0440(10)
  -0.0011(8) 0.0087(8) -0.0004(8)
  C(8) 0.0520(10)
  0.0448(9) 0.0490(10)
  0.0031(8) 0.0089(8) 0.0017(8)
  C(9) 0.083(2) 0.0640(10)
  0.0550(10)
  -0.0190(10)
  0.0140(10)
  -0.0050(10)
  C(10) 0.095(2) 0.076(2) 0.0510(10)
  -0.0130(10)
  0.0240(10)
  0.0000(10)
  C(11) 0.0550(10)
  0.0550(10)
  0.0650(10)
  0.0088(9) 0.0210(10)
  0.0120(10)
  C(12) 0.0490(10)
  0.0460(10)
  0.0660(10)
  0.0059(8) 0.0153(9) 0.0016(9)
  C(13) 0.0500(10)
  0.0460(10)
  0.0520(10)
  0.0057(8) 0.0101(8) -0.0013(8)
  C(14) 0.0520(10)
  0.0570(10)
  0.0560(10)
  0.0041(9) 0.0135(9) -0.0035(9)
  C(15) 0.0550(10)
  0.0630(10)
  0.0530(10)
  0.0039(9) 0.0107(9) -0.0014(9)
  C(16) 0.0600(10)
  0.0600(10)
  0.0660(10)
  0.0100(10)
  0.0080(10)
  0.0050(10)
  C(17) 0.0680(10)
  0.096(2) 0.078(2) 0.0090(10)
  -0.0090(10)
  0.0030(10)
  C(18) 0.0650(10)
  0.0560(10)
  0.084(2) 0.0120(10)
  0.0200(10)
  0.0200(10)
  C(19) 0.0710(10)
  0.0600(10)
  0.0570(10)
  0.0010(10)
  0.0170(10)
  -0.0010(10)
  C(20) 0.078(2) 0.080(2) 0.0700(10)
  0.0020(10)
  0.0270(10)
  0.0120(10)
  C(21) 0.0550(10)
  0.081(2) 0.092(2) 0.0170(10)
  0.0160(10)
  0.0130(10)
  C(22) 0.0740(10)
  0.0560(10)
  0.079(2) 0.0140(10)
  0.0070(10)
  0.0180(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(1) . . 1.420(2) no
  O(1) C(7) . . 1.339(2) no
  O(2) C(7) . . 1.191(2) no
  O(3) N(1) . . 1.211(3) no
  O(4) N(1) . . 1.205(3) no
  O(5) C(16) . . 1.194(3) no
  O(6) C(4) . . 1.413(2) no
  O(6) C(19) . . 1.359(3) no
  O(7) C(19) . . 1.188(3) no
  N(1) C(11) . . 1.470(3) no
  C(1) C(2) . . 1.388(3) no
  C(1) C(6) . . 1.382(3) no
  C(2) C(3) . . 1.406(3) no
  C(2) C(14) . . 1.509(3) no
  C(3) C(4) . . 1.385(3) no
  C(3) C(18) . . 1.506(3) no
  C(4) C(5) . . 1.382(3) no
  C(5) C(6) . . 1.399(3) no
  C(5) C(21) . . 1.505(3) no
  C(6) C(22) . . 1.507(3) no
  C(7) C(8) . . 1.497(3) no
  C(8) C(9) . . 1.379(3) no
  C(8) C(13) . . 1.377(3) no
  C(9) C(10) . . 1.392(3) no
  C(9) H(1) . . 0.98 no
  C(10) C(11) . . 1.367(3) no
  C(10) H(2) . . 0.97 no
  C(11) C(12) . . 1.368(3) no
  C(12) C(13) . . 1.382(3) no
  C(12) H(3) . . 0.92 no
  C(13) H(4) . . 0.89 no
  C(14) C(15) . . 1.527(3) no
  C(14) H(5) . . 0.99 no
  C(14) H(6) . . 0.99 no
  C(15) C(16) . . 1.495(3) no
  C(15) H(7) . . 1.01 no
  C(15) H(8) . . 1.00 no
  C(16) C(17) . . 1.500(3) no
  C(17) H(9) . . 0.90 no
  C(17) H(10) . . 0.91 no
  C(17) H(11) . . 0.79 no
  C(18) H(12) . . 0.91 no
  C(18) H(13) . . 0.95 no
  C(18) H(14) . . 0.87 no
  C(19) C(20) . . 1.482(4) no
  C(20) H(15) . . 1.04 no
  C(20) H(16) . . 0.83 no
  C(20) H(17) . . 0.99 no
  C(21) H(18) . . 0.93 no
  C(21) H(19) . . 0.81 no
  C(21) H(20) . . 1.08 no
  C(22) H(21) . . 0.93 no
  C(22) H(22) . . 0.89 no
  C(22) H(23) . . 0.88 no
_cod_database_code 2009312