#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011973.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_2011973
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  597
_journal_page_last  599
_publ_section_title
;
Methyl 4-amino-1,3-dioxo-2,3-dihydro-6-methoxy-1H-
pyrrolo[3,4-c]pyridine-7-carboxylate forms hydrogen-bonded sheets
built from R~2~^2^(8) and R~6~^6^(42) rings
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Low, John N.'
  'Cobo, Justo'
  'Garc\`ia, Celeste'
  'Melguizo, Manuel'
  'Nogueras, Manuel'
  "S\'anchez, Adolfo"
  'Glidewell, Christopher'
_chemical_formula_moiety  'C10 H9 N3 O5'
_chemical_formula_sum  'C10 H9 N3 O5'
_chemical_formula_weight  251.20
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x+1/2, y+1/2, -z+1/2'
_cell_length_a  6.8189(2)
_cell_length_b  16.1505(4)
_cell_length_c  9.6257(3)
_cell_angle_alpha  90
_cell_angle_beta  100.7612(13)
_cell_angle_gamma  90
_cell_volume  1041.42(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.602
_diffrn_ambient_temperature  150(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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .67449(19)  -.08914(8)  .65942(14)  .0176(3) Uani d . 1 . . C
  O1  .66397(15)  -.16356(6)  .66857(11)  .0255(3) Uani d . 1 . . O
  N2  .80860(17)  -.04508(7)  .59647(12)  .0191(3) Uani d . 1 . . N
  C3  .77914(19)  .03962(8)  .60138(14)  .0167(3) Uani d . 1 . . C
  O3  .87926(14)  .09233(6)  .55494(10)  .0219(3) Uani d . 1 . . O
  C3a  .60898(19)  .05205(8)  .67079(14)  .0165(3) Uani d . 1 . . C
  C4  .51154(19)  .12418(8)  .70192(14)  .0163(3) Uani d . 1 . . C
  N4  .56930(17)  .19970(7)  .67062(13)  .0218(3) Uani d . 1 . . N
  N5  .35197(17)  .11809(7)  .76768(12)  .0176(3) Uani d . 1 . . N
  C6  .29409(19)  .04426(8)  .80225(14)  .0168(3) Uani d . 1 . . C
  O61  .14164(14)  .03787(6)  .87169(10)  .0224(3) Uani d . 1 . . O
  C61  .0602(2)  .11365(9)  .91752(17)  .0260(3) Uani d . 1 . . C
  C7  .38358(19)  -.03238(8)  .77545(14)  .0168(3) Uani d . 1 . . C
  C71  .3131(2)  -.11357(8)  .82132(14)  .0177(3) Uani d . 1 . . C
  O71  .15249(15)  -.14415(6)  .77735(11)  .0259(3) Uani d . 1 . . O
  O72  .45425(14)  -.14791(6)  .91840(10)  .0221(3) Uani d . 1 . . O
  C72  .4128(2)  -.23050(9)  .96374(16)  .0261(3) Uani d . 1 . . C
  C7a  .54364(19)  -.02467(8)  .70925(14)  .0165(3) Uani d . 1 . . C
  H2  .9020  -.0683  .5577  .023 Uiso calc R 1 . . H
  H4A  .5047  .2436  .6925  .026 Uiso calc R 1 . . H
  H4B  .6720  .2057  .6281  .026 Uiso calc R 1 . . H
  H61A  .1647  .1434  .9822  .039 Uiso calc R 1 . . H
  H61B  -.0498  .1004  .9663  .039 Uiso calc R 1 . . H
  H61C  .0105  .1485  .8351  .039 Uiso calc R 1 . . H
  H72A  .2958  -.2290 1.0094  .039 Uiso calc R 1 . . H
  H72B  .5283  -.2511 1.0311  .039 Uiso calc R 1 . . H
  H72C  .3861  -.2674  .8815  .039 Uiso calc R 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
  C1  .0167(6)  .0165(7)  .0200(7)  .0010(5)  .0045(5)  -.0009(5)
  O1  .0287(6)  .0149(5)  .0356(6)  .0017(4)  .0125(5)  -.0009(4)
  N2  .0178(6)  .0165(6)  .0251(6)  .0029(4)  .0098(5)  -.0012(5)
  C3  .0157(6)  .0168(7)  .0179(7)  .0005(5)  .0034(5)  -.0010(5)
  O3  .0213(5)  .0195(6)  .0277(6)  -.0023(4)  .0119(4)  .0004(4)
  C3a  .0152(6)  .0159(7)  .0189(7)  .0005(5)  .0046(5)  -.0007(5)
  C4  .0164(6)  .0163(7)  .0163(6)  -.0011(5)  .0031(5)  -.0011(5)
  N4  .0223(6)  .0149(6)  .0308(7)  .0001(4)  .0122(5)  .0009(5)
  N5  .0178(6)  .0167(6)  .0191(6)  .0001(4)  .0052(5)  -.0010(5)
  C6  .0148(6)  .0188(7)  .0178(6)  -.0009(5)  .0052(5)  -.0006(5)
  O61  .0227(5)  .0192(5)  .0295(6)  .0003(4)  .0156(4)  -.0014(4)
  C61  .0244(7)  .0251(8)  .0321(8)  .0028(6)  .0148(6)  -.0057(6)
  C7  .0175(6)  .0153(7)  .0181(7)  .0004(5)  .0048(5)  -.0001(5)
  C71  .0193(7)  .0160(7)  .0197(7)  .0002(5)  .0084(5)  -.0013(5)
  O71  .0194(5)  .0214(5)  .0361(6)  -.0040(4)  .0034(4)  .0053(4)
  O72  .0236(5)  .0172(5)  .0242(5)  -.0028(4)  .0015(4)  .0046(4)
  C72  .0339(8)  .0162(7)  .0268(8)  -.0018(6)  .0022(6)  .0049(6)
  C7a  .0162(6)  .0156(7)  .0177(6)  .0001(5)  .0033(5)  -.0014(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 N2 . 1.3844(17) y
  N2 C3 . 1.3847(17) y
  C1 C7a . 1.5068(18) y
  C3 C3a . 1.4569(18) y
  C3a C7a . 1.3901(18) y
  C1 O1 . 1.2082(17) y
  C3 O3 . 1.2266(16) y
  C3a C4 . 1.4009(18) y
  C4 N5 . 1.3607(18) y
  N5 C6 . 1.3181(17) y
  C6 C7 . 1.4247(18) y
  C7 C7a . 1.3684(19) y
  C4 N4 . 1.3334(17) y
  N2 H2 .  .8800 no
  N4 H4A .  .8800 no
  N4 H4B .  .8800 no
  C6 O61 . 1.3407(16) no
  O61 C61 . 1.4464(16) no
  C61 H61A .  .9800 no
  C61 H61B .  .9800 no
  C61 H61C .  .9800 no
  C7 C71 . 1.4914(18) no
  C71 O71 . 1.2041(17) no
  C71 O72 . 1.3307(17) no
  O72 C72 . 1.4475(16) no
  C72 H72A .  .9800 no
  C72 H72B .  .9800 no
  C72 H72C .  .9800 no
_cod_database_code 2011973