#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202165.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_2202165
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o360
_journal_page_last  o362
_publ_section_title
;
7-Nitro-1,2,3a,4-tetrahydrobenzo[b][1,3]oxazolo[3,2-d]oxazine: a new
heterocycle
;
_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
  'S. Vishnu Vardhan Reddy'
  'A. Sivalakshmi Devi'
  'K. Vyas'
  'V. Venugopal Rao'
  'Y. Koteswar Rao'
  'A. Venkateswarlu'
  'P. K. Dubey'
_chemical_formula_moiety  'C10 H10 N2 O4'
_chemical_formula_sum  'C10 H10 N2 O4'
_chemical_formula_iupac  'C10 H10 N2 O4'
_chemical_formula_weight  222.20
_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  12.164(2)
_cell_length_b  22.079(4)
_cell_length_c  7.373(2)
_cell_angle_alpha  90
_cell_angle_beta  100.86(2)
_cell_angle_gamma  90
_cell_volume  1944.6(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.518
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  O1A 0.6548(2) 0.21548(10) 0.9011(5) 0.0968(12) Uani . . 1.000 O
  O2A 0.4842(3) 0.24644(10) 0.8424(6) 0.1052(12) Uani . . 1.000 O
  O3A 0.25269(15) 0.06662(7) 0.6542(3) 0.0609(6) Uani . . 1.000 O
  O4A 0.2666(2) -0.09694(8) 0.6910(3) 0.0682(7) Uani . . 1.000 O
  N1A 0.5547(2) 0.20619(11) 0.8519(4) 0.0667(9) Uani . . 1.000 N
  N2A 0.4022(2) -0.02843(9) 0.6698(3) 0.0553(7) Uani . . 1.000 N
  C1A 0.4420(2) 0.02731(10) 0.7234(3) 0.0464(8) Uani . . 1.000 C
  C2A 0.5564(2) 0.03956(12) 0.7866(4) 0.0530(8) Uani . . 1.000 C
  C3A 0.5936(2) 0.09786(13) 0.8288(4) 0.0558(9) Uani . . 1.000 C
  C4A 0.5167(2) 0.14498(11) 0.8070(4) 0.0509(8) Uani . . 1.000 C
  C5A 0.4023(2) 0.13494(11) 0.7490(4) 0.0493(8) Uani . . 1.000 C
  C6A 0.3663(2) 0.07653(10) 0.7105(3) 0.0469(7) Uani . . 1.000 C
  C7A 0.2191(2) 0.00777(12) 0.7019(5) 0.0637(9) Uani . . 1.000 C
  C8A 0.2832(3) -0.03962(11) 0.6198(4) 0.0570(8) Uani . . 1.000 C
  C9A 0.3635(3) -0.13108(13) 0.6696(4) 0.0691(10) Uani . . 1.000 C
  C10A 0.4607(3) -0.08576(11) 0.7097(4) 0.0588(9) Uani . . 1.000 C
  O1B -0.01649(19) 0.07853(8) 0.6470(3) 0.0685(8) Uani . . 1.000 O
  O2B -0.15667(17) 0.11282(8) 0.7561(3) 0.0639(7) Uani . . 1.000 O
  O3B 0.21392(14) 0.25794(7) 0.5836(3) 0.0484(6) Uani . . 1.000 O
  O4B 0.22258(19) 0.42080(8) 0.6650(3) 0.0682(7) Uani . . 1.000 O
  N1B -0.07256(17) 0.12092(8) 0.6888(3) 0.0468(6) Uani . . 1.000 N
  N2B 0.07491(18) 0.35619(8) 0.6048(3) 0.0502(7) Uani . . 1.000 N
  C1B 0.03669(19) 0.29907(9) 0.6315(3) 0.0408(7) Uani . . 1.000 C
  C2B -0.0706(2) 0.28824(10) 0.6671(3) 0.0446(7) Uani . . 1.000 C
  C3B -0.10744(19) 0.22985(10) 0.6859(3) 0.0445(7) Uani . . 1.000 C
  C4B -0.03709(19) 0.18198(9) 0.6640(3) 0.0402(6) Uani . . 1.000 C
  C5B 0.06969(18) 0.19106(9) 0.6252(3) 0.0392(6) Uani . . 1.000 C
  C6B 0.10731(18) 0.24923(9) 0.6140(3) 0.0380(6) Uani . . 1.000 C
  C7B 0.2623(2) 0.31405(10) 0.6566(4) 0.0546(8) Uani . . 1.000 C
  C8B 0.1887(2) 0.36560(11) 0.5767(4) 0.0532(8) Uani . . 1.000 C
  C9B 0.1236(3) 0.45497(12) 0.6574(6) 0.0791(13) Uani . . 1.000 C
  C10B 0.0321(3) 0.41140(10) 0.6750(4) 0.0553(8) Uani . . 1.000 C
  H1A 0.60882 0.00719 0.80103 0.0652 Uiso . . 1.000 H
  H2A 0.67083 0.10574 0.87212 0.0682 Uiso . . 1.000 H
  H3A 0.35059 0.16763 0.73687 0.0596 Uiso . . 1.000 H
  H4A 0.23381 0.00365 0.83246 0.0772 Uiso . . 1.000 H
  H5A 0.14136 0.00261 0.65602 0.0772 Uiso . . 1.000 H
  H6A 0.26082 -0.03970 0.48911 0.0697 Uiso . . 1.000 H
  H7A 0.37544 -0.16377 0.75488 0.0842 Uiso . . 1.000 H
  H8A 0.35570 -0.14639 0.54742 0.0842 Uiso . . 1.000 H
  H9A 0.51302 -0.09216 0.63070 0.0712 Uiso . . 1.000 H
  H10A 0.49827 -0.08796 0.83478 0.0712 Uiso . . 1.000 H
  H1B -0.11847 0.32141 0.67917 0.0539 Uiso . . 1.000 H
  H2B -0.17969 0.22256 0.71255 0.0547 Uiso . . 1.000 H
  H3B 0.11543 0.15757 0.60722 0.0479 Uiso . . 1.000 H
  H4B 0.26858 0.31410 0.78707 0.0677 Uiso . . 1.000 H
  H5B 0.33452 0.31862 0.62682 0.0677 Uiso . . 1.000 H
  H6B 0.18925 0.36890 0.44830 0.0649 Uiso . . 1.000 H
  H7B 0.13291 0.48350 0.75557 0.0963 Uiso . . 1.000 H
  H8B 0.10601 0.47585 0.54266 0.0963 Uiso . . 1.000 H
  H9B -0.03724 0.42332 0.60133 0.0681 Uiso . . 1.000 H
  H10B 0.02342 0.40716 0.79980 0.0681 Uiso . . 1.000 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
  O1A 0.0486(13) 0.0684(14) 0.168(3) -0.0149(16) 0.0067(14) 0.0116(11)
  O2A 0.0650(16) 0.0487(11) 0.193(3) -0.0008(15) 0.0016(18) -0.0112(11)
  O3A 0.0409(10) 0.0413(9) 0.0969(14) 0.0055(9) 0.0037(9) -0.0049(7)
  O4A 0.0753(14) 0.0413(9) 0.0921(15) 0.0037(9) 0.0266(11) 0.0025(9)
  N1A 0.0536(14) 0.0522(12) 0.0940(19) -0.0078(12) 0.0132(12) 0.0094(10)
  N2A 0.0543(13) 0.0441(11) 0.0679(14) 0.0113(9) 0.0127(10) -0.0042(9)
  C1A 0.0497(14) 0.0438(12) 0.0485(13) 0.0119(9) 0.0162(10) 0.0052(10)
  C2A 0.0459(14) 0.0536(13) 0.0632(15) 0.0124(11) 0.0194(11) 0.0083(11)
  C3A 0.0378(12) 0.0646(16) 0.0668(16) 0.0032(12) 0.0141(11) 0.0092(11)
  C4A 0.0451(13) 0.0474(13) 0.0624(15) -0.0012(11) 0.0158(11) 0.0085(10)
  C5A 0.0433(13) 0.0431(11) 0.0627(15) 0.0052(10) 0.0131(10) 0.0041(10)
  C6A 0.0399(12) 0.0437(12) 0.0578(14) 0.0053(10) 0.0112(10) 0.0001(9)
  C7A 0.0466(14) 0.0471(13) 0.098(2) 0.0004(14) 0.0155(14) -0.0092(11)
  C8A 0.0568(15) 0.0419(12) 0.0715(16) 0.0059(11) 0.0102(12) -0.0012(11)
  C9A 0.090(2) 0.0450(14) 0.0740(18) 0.0198(13) 0.0201(16) 0.0027(14)
  C10A 0.0699(18) 0.0457(13) 0.0638(16) 0.0211(11) 0.0203(13) 0.0045(12)
  O1B 0.0639(12) 0.0346(9) 0.1135(17) 0.0004(9) 0.0334(11) -0.0001(8)
  O2B 0.0556(11) 0.0551(10) 0.0876(14) -0.0147(9) 0.0302(10) 0.0016(9)
  O3B 0.0364(9) 0.0373(8) 0.0741(12) -0.0017(7) 0.0171(8) -0.0041(6)
  O4B 0.0639(13) 0.0380(9) 0.1007(16) -0.0103(9) 0.0101(11) -0.0105(8)
  N1B 0.0415(10) 0.0385(10) 0.0598(12) -0.0062(8) 0.0081(9) 0.0011(8)
  N2B 0.0502(12) 0.0317(9) 0.0712(14) 0.0012(8) 0.0177(9) -0.0018(8)
  C1B 0.0426(12) 0.0329(10) 0.0470(12) 0.0044(8) 0.0090(9) 0.0002(9)
  C2B 0.0412(12) 0.0380(11) 0.0563(14) 0.0086(9) 0.0135(9) 0.0007(9)
  C3B 0.0356(11) 0.0455(11) 0.0528(13) 0.0005(10) 0.0094(9) 0.0023(9)
  C4B 0.0392(11) 0.0342(10) 0.0473(12) -0.0026(8) 0.0083(9) 0.0020(8)
  C5B 0.0361(11) 0.0329(10) 0.0483(12) 0.0031(8) 0.0068(9) -0.0007(8)
  C6B 0.0326(11) 0.0357(10) 0.0466(11) -0.0001(8) 0.0094(8) -0.0019(8)
  C7B 0.0438(13) 0.0421(12) 0.0774(18) -0.0088(12) 0.0102(11) 0.0004(10)
  C8B 0.0567(15) 0.0386(12) 0.0654(15) -0.0089(11) 0.0142(12) -0.0049(10)
  C9B 0.084(2) 0.0389(13) 0.118(3) -0.0013(15) 0.028(2) -0.0107(14)
  C10B 0.0700(17) 0.0317(10) 0.0665(16) 0.0059(10) 0.0186(13) -0.0022(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
  O1A N1A . . 1.221(4) yes
  O2A N1A . . 1.228(4) yes
  O3A C6A . . 1.383(3) yes
  O3A C7A . . 1.426(3) yes
  O4A C8A . . 1.399(3) yes
  O4A C9A . . 1.433(4) yes
  O1B N1B . . 1.231(3) yes
  O2B N1B . . 1.231(3) yes
  O3B C6B . . 1.371(3) yes
  O3B C7B . . 1.432(3) yes
  O4B C8B . . 1.406(3) yes
  O4B C9B . . 1.413(4) yes
  N1A C4A . . 1.446(4) yes
  N2A C8A . . 1.446(4) yes
  N2A C1A . . 1.354(3) yes
  N2A C10A . . 1.455(3) yes
  N1B C4B . . 1.438(3) yes
  N2B C1B . . 1.371(3) yes
  N2B C8B . . 1.453(3) yes
  N2B C10B . . 1.458(3) yes
  C1A C2A . . 1.408(4) no
  C1A C6A . . 1.416(3) no
  C2A C3A . . 1.380(4) no
  C3A C4A . . 1.388(4) no
  C4A C5A . . 1.394(4) no
  C5A C6A . . 1.374(3) no
  C7A C8A . . 1.499(4) no
  C9A C10A . . 1.535(5) no
  C2A H1A . . 0.9503 no
  C3A H2A . . 0.9496 no
  C5A H3A . . 0.9505 no
  C7A H5A . . 0.9493 no
  C7A H4A . . 0.9498 no
  C8A H6A . . 0.9507 no
  C9A H7A . . 0.9503 no
  C9A H8A . . 0.9500 no
  C10A H9A . . 0.9507 no
  C10A H10A . . 0.9502 no
  C1B C2B . . 1.399(3) no
  C1B C6B . . 1.417(3) no
  C2B C3B . . 1.380(3) no
  C3B C4B . . 1.388(3) no
  C4B C5B . . 1.396(3) no
  C5B C6B . . 1.371(3) no
  C7B C8B . . 1.498(4) no
  C9B C10B . . 1.495(5) no
  C2B H1B . . 0.9502 no
  C3B H2B . . 0.9497 no
  C5B H3B . . 0.9496 no
  C7B H4B . . 0.9505 no
  C7B H5B . . 0.9501 no
  C8B H6B . . 0.9508 no
  C9B H7B . . 0.9501 no
  C9B H8B . . 0.9517 no
  C10B H9B . . 0.9503 no
  C10B H10B . . 0.9504 no
_cod_database_code 2202165