data_2200248
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o225
_journal_page_last  o227
_publ_section_title
;
3-Phenylpyrrolo[2,3-b]tropone
;
loop_
_publ_author_name
  'Kubo, Kanji '
  ' Tsujimoto, Teppei '
  'Mori, Akira'
_chemical_formula_moiety  'C15 H11 N O'
_chemical_formula_sum  'C15 H11 N O'
_chemical_formula_iupac  'C15 H11 N O'
_chemical_formula_weight  221.25
_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  14.2145(10)
_cell_length_b  7.7681(5)
_cell_length_c  10.3928(6)
_cell_angle_alpha  90.00
_cell_angle_beta  101.980(5)
_cell_angle_gamma  90.00
_cell_volume  1122.58(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.309
_diffrn_ambient_temperature  296(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
  N1  .11507(8)  .24901(15)  -.12642(11)  .0408(3) Uani d . 1 . . N
  H1  .0638(12)  .229(2)  -.2009(17)  .059(5) Uiso d . 1 . . H
  O1  .01425(8)  .53883(15)  -.20816(11)  .0581(3) Uani d . 1 . . O
  C1  .07444(10)  .54791(19)  -.10252(15)  .0429(3) Uani d . 1 . . C
  C2  .13198(9)  .39801(17)  -.05691(13)  .0367(3) Uani d . 1 . . C
  C3  .20964(9)  .36788(16)  .05017(13)  .0345(3) Uani d . 1 . . C
  C4  .25393(10)  .48854(18)  .14654(14)  .0423(3) Uani d . 1 . . C
  H4  .3087  .4508  .2051  .051 Uiso calc R 1 . . H
  C5  .22584(12)  .6521(2)  .16325(15)  .0489(4) Uani d . 1 . . C
  H5  .2629  .7120  .2333  .059 Uiso calc R 1 . . H
  C6  .14712(12)  .74387(19)  .08764(16)  .0512(4) Uani d . 1 . . C
  H6  .1370  .8516  .1213  .061 Uiso calc R 1 . . H
  C7  .08409(11)  .70298(19)  -.02457(16)  .0502(4) Uani d . 1 . . C
  H7  .0398  .7888  -.0567  .060 Uiso calc R 1 . . H
  C8  .17702(10)  .12603(18)  -.06909(14)  .0398(3) Uani d . 1 . . C
  H8  .1783  .0133  -.0988  .048 Uiso calc R 1 . . H
  C9  .23780(9)  .19225(17)  .03951(13)  .0361(3) Uani d . 1 . . C
  C10  .31509(9)  .09397(17)  .12569(13)  .0375(3) Uani d . 1 . . C
  C11  .32669(10)  .09459(19)  .26228(14)  .0431(3) Uani d . 1 . . C
  H11  .2870  .1634  .3015  .052 Uiso calc R 1 . . H
  C12  .39655(11)  -.0060(2)  .34035(17)  .0539(4) Uani d . 1 . . C
  H12  .4032  -.0047  .4313  .065 Uiso calc R 1 . . H
  C13  .45612(11)  -.1079(2)  .28404(19)  .0608(5) Uani d . 1 . . C
  H13  .5032  -.1748  .3366  .073 Uiso calc R 1 . . H
  C14  .44574(12)  -.1101(2)  .1495(2)  .0619(5) Uani d . 1 . . C
  H14  .4858  -.1791  .1112  .074 Uiso calc R 1 . . H
  C15  .37617(11)  -.0105(2)  .07085(17)  .0503(4) Uani d . 1 . . C
  H15  .3700  -.0132  -.0200  .060 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
  N1  .0399(6)  .0405(6)  .0377(6)  -.0053(5)  -.0020(5)  .0007(5)
  O1  .0530(6)  .0540(7)  .0580(7)  .0037(5)  -.0102(5)  .0132(5)
  C1  .0378(7)  .0419(8)  .0474(8)  -.0013(6)  .0053(6)  .0121(6)
  C2  .0349(6)  .0367(7)  .0369(7)  -.0044(5)  .0041(5)  .0034(5)
  C3  .0344(6)  .0338(6)  .0348(7)  -.0025(5)  .0058(5)  .0031(5)
  C4  .0433(7)  .0391(7)  .0404(7)  -.0053(6)  -.0009(6)  .0015(6)
  C5  .0606(9)  .0383(7)  .0452(8)  -.0101(7)  .0048(7)  -.0041(6)
  C6  .0646(10)  .0333(7)  .0581(9)  -.0009(7)  .0182(8)  .0014(6)
  C7  .0506(8)  .0363(7)  .0629(10)  .0047(6)  .0102(7)  .0106(7)
  C8  .0436(7)  .0341(7)  .0407(7)  -.0027(6)  .0063(6)  -.0003(6)
  C9  .0369(6)  .0348(6)  .0356(7)  -.0019(5)  .0056(5)  .0013(5)
  C10  .0350(6)  .0341(6)  .0415(7)  -.0014(5)  .0040(5)  .0007(6)
  C11  .0430(7)  .0419(7)  .0422(7)  .0037(6)  .0038(6)  -.0006(6)
  C12  .0509(9)  .0536(9)  .0494(9)  .0022(7)  -.0075(7)  .0055(7)
  C13  .0440(8)  .0537(10)  .0767(12)  .0105(7)  -.0056(8)  .0123(9)
  C14  .0486(9)  .0572(10)  .0811(13)  .0166(8)  .0161(9)  .0008(9)
  C15  .0499(8)  .0506(9)  .0514(9)  .0066(7)  .0129(7)  -.0004(7)
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
  N1 C2 . 1.3591(17) yes
  N1 C8 . 1.3510(18) yes
  N1 H1 .  .959(17) yes
  O1 C1 . 1.2460(17) yes
  C1 C2 . 1.4452(19) yes
  C1 C7 . 1.442(2) yes
  C2 C3 . 1.4149(18) yes
  C3 C4 . 1.4199(19) yes
  C3 C9 . 1.4326(19) yes
  C4 C5 . 1.354(2) yes
  C4 H4 .  .9300 ?
  C5 C6 . 1.419(2) yes
  C5 H5 .  .9300 ?
  C6 C7 . 1.353(2) yes
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.3712(18) yes
  C8 H8 .  .9300 ?
  C9 C10 . 1.4777(18) yes
  C10 C11 . 1.3948(19) yes
  C10 C15 . 1.394(2) yes
  C11 C12 . 1.386(2) yes
  C11 H11 .  .9300 ?
  C12 C13 . 1.375(3) yes
  C12 H12 .  .9300 ?
  C13 C14 . 1.375(3) yes
  C13 H13 .  .9300 ?
  C14 C15 . 1.382(2) yes
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?