data_2200901
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o40
_journal_page_last  o41
_publ_section_title
;
2,6-Dimethyl-3-nitro-8H-furo[2,3-g][1]benzopyran-8-one
;
loop_
_publ_author_name
  'Wolska, Irena'
  'Kossakowski, Jerzy'
_chemical_formula_moiety  'C13 H9 N O5'
_chemical_formula_sum  'C13 H9 N O5'
_chemical_formula_iupac  'C13 H9 N O5'
_chemical_formula_weight  259.21
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.111(2)
_cell_length_b  5.7320(10)
_cell_length_c  24.235(5)
_cell_angle_alpha  90.00
_cell_angle_beta  93.51(3)
_cell_angle_gamma  90.00
_cell_volume  1124.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.531
_diffrn_ambient_temperature  293(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
  O1  .2082(3) 1.2345(4)  .63614(10)  .0466(8) Uani d . 1 . . O
  C2  .2591(5) 1.1733(7)  .68872(17)  .0498(11) Uani d . 1 . . C
  C3  .3546(5)  .9890(8)  .69977(17)  .0523(11) Uani d . 1 . . C
  H3  .3882  .9573  .7364  .063 Uiso calc R 1 . . H
  C4  .4077(5)  .8374(7)  .65758(17)  .0492(11) Uani d . 1 . . C
  C5  .3491(5)  .9011(6)  .60149(15)  .0391(10) Uani d . 1 . . C
  C6  .2517(4) 1.0989(6)  .59301(15)  .0361(9) Uani d . 1 . . C
  C7  .1918(4) 1.1731(6)  .54121(15)  .0373(9) Uani d . 1 . . C
  H7  .1300 1.3092  .5366  .045 Uiso calc R 1 . . H
  C8  .2281(4) 1.0358(6)  .49683(15)  .0359(9) Uani d . 1 . . C
  C9  .3241(4)  .8369(6)  .50553(15)  .0356(9) Uani d . 1 . . C
  C10  .3857(5)  .7647(6)  .55595(16)  .0402(10) Uani d . 1 . . C
  H10  .4495  .6303  .5601  .048 Uiso calc R 1 . . H
  O11  .3429(3)  .7235(4)  .45595(10)  .0421(7) Uani d . 1 . . O
  C12  .2591(5)  .8493(6)  .41564(16)  .0395(10) Uani d . 1 . . C
  C13  .1907(4) 1.0374(6)  .43831(15)  .0356(9) Uani d . 1 . . C
  O14  .4981(4)  .6673(6)  .66701(13)  .0746(11) Uani d . 1 . . O
  C15  .1959(7) 1.3375(9)  .72908(19)  .0693(14) Uani d . 1 . . C
  H15A  .1300 1.4548  .7100  .104 Uiso calc R 1 . . H
  H15B  .2870 1.4102  .7496  .104 Uiso calc R 1 . . H
  H15C  .1295 1.2545  .7540  .104 Uiso calc R 1 . . H
  N16  .0927(4) 1.2086(6)  .40878(14)  .0447(9) Uani d . 1 . . N
  O17  .0628(4) 1.1847(5)  .35889(12)  .0621(9) Uani d . 1 . . O
  O18  .0439(4) 1.3705(5)  .43550(13)  .0638(10) Uani d . 1 . . O
  C19  .2604(6)  .7522(7)  .35940(16)  .0544(12) Uani d . 1 . . C
  H19A  .3250  .6118  .3602  .082 Uiso calc R 1 . . H
  H19B  .3078  .8640  .3355  .082 Uiso calc R 1 . . H
  H19C  .1494  .7177  .3459  .082 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
  O1  .0565(18)  .0477(16)  .0350(16)  .0098(13)  -.0021(13)  -.0058(13)
  C2  .054(3)  .057(3)  .038(3)  -.007(2)  -.0002(19)  -.004(2)
  C3  .059(3)  .063(3)  .034(2)  .001(2)  -.0069(19)  -.005(2)
  C4  .052(3)  .052(2)  .043(3)  .003(2)  -.0096(19)  -.001(2)
  C5  .036(2)  .044(2)  .037(2)  .0007(17)  -.0037(17)  -.0012(18)
  C6  .038(2)  .039(2)  .031(2)  .0014(17)  .0014(16)  -.0050(17)
  C7  .037(2)  .035(2)  .040(2)  .0065(16)  -.0020(17)  .0012(17)
  C8  .032(2)  .036(2)  .040(2)  .0006(17)  .0009(16)  -.0008(18)
  C9  .037(2)  .036(2)  .034(2)  .0043(17)  .0030(16)  -.0019(17)
  C10  .041(2)  .036(2)  .043(2)  .0076(17)  -.0022(17)  .0010(18)
  O11  .0489(17)  .0432(15)  .0339(15)  .0143(12)  -.0002(12)  -.0024(12)
  C12  .040(2)  .042(2)  .037(2)  .0005(18)  .0056(17)  .0020(18)
  C13  .033(2)  .037(2)  .037(2)  .0018(17)  -.0011(16)  .0044(18)
  O14  .094(3)  .078(2)  .049(2)  .039(2)  -.0206(17)  .0005(17)
  C15  .086(4)  .078(3)  .043(3)  .012(3)  .002(2)  -.014(2)
  N16  .043(2)  .048(2)  .042(2)  .0035(16)  .0002(16)  .0057(17)
  O17  .078(2)  .068(2)  .039(2)  .0113(16)  -.0070(15)  .0053(15)
  O18  .083(2)  .0529(18)  .054(2)  .0318(17)  -.0024(16)  -.0043(16)
  C19  .071(3)  .057(3)  .035(2)  .008(2)  .002(2)  -.004(2)
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
  O1 C2 . 1.361(5) ?
  O1 C6 . 1.366(4) ?
  C2 C3 . 1.328(6) ?
  C2 C15 . 1.472(6) ?
  C3 C4 . 1.428(6) ?
  C3 H3 .  .9300 ?
  C4 O14 . 1.233(5) ?
  C4 C5 . 1.459(5) ?
  C5 C6 . 1.390(5) ?
  C5 C10 . 1.399(5) ?
  C6 C7 . 1.385(5) ?
  C7 C8 . 1.379(5) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.390(5) ?
  C8 C13 . 1.432(5) ?
  C9 C10 . 1.356(5) ?
  C9 O11 . 1.383(4) ?
  C10 H10 .  .9300 ?
  O11 C12 . 1.362(4) ?
  C12 C13 . 1.345(5) ?
  C12 C19 . 1.473(5) ?
  C13 N16 . 1.428(5) ?
  C15 H15A .  .9600 ?
  C15 H15B .  .9600 ?
  C15 H15C .  .9600 ?
  N16 O18 . 1.212(4) ?
  N16 O17 . 1.226(4) ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?