#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010385.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_2010385
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  131
_journal_page_last  134
_publ_section_title
;
5a(4-Methylphenyl)-6a,7,8,9,10,10a-hexahydro-11H,13H-7,10-
methano-1,3-benzoxazino[2,3-b][1,3]benzoxazin-13-one
;
_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
  'Kapor, A.'
  'St\'ajer, G.'
  'Frimpong-Manso, S.'
  'Bern\'ath, G.'
_chemical_formula_moiety  'C23 H23 N1 O3'
_chemical_formula_sum            'C23 H23 N O3'
_[local]_cod_chemical_formula_sum_orig 'C23 H23 N1 O3'
_chemical_formula_weight  361.44
_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  9.150(4)
_cell_length_b  17.465(6)
_cell_length_c  12.098(5)
_cell_angle_alpha  89.99(2)
_cell_angle_beta  106.89(2)
_cell_angle_gamma  89.99(2)
_cell_volume  1850.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.298
_refine_ls_R_factor_obs  0.050
_refine_ls_wR_factor_obs  0.058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O1 .1794(2) .13420(10)
  .2226(2) .0439(5)
  C2 .0510(4) .1717(2) .2337(3) .0452(7)
  N3 -.0100(3) .12960(10)
  .3145(2) .0540(7)
  C4 .0994(4) .0782(2) .3930(3) .0636(10)
  C4a .1381(4) .0150(2) .3190(3) .0549(8)
  C5 .2866(4) -.0289(2) .3734(3) .0690(10)
  C6 .2861(5) -.0995(2) .2987(4) .0846(13)
  C7 .3030(5) -.0651(2) .1853(4) .0717(11)
  C8 .3230(4) .0213(2) .2123(4) .0532(8)
  C8a .1661(4) .0515(2) .2096(3) .0456(7)
  C9 .4062(4) .0214(2) .3419(3) .0653(9)
  O10 -.0581(2) .17210(10)
  .1205(2) .0470(5)
  C11 -.2065(3) .1897(2) .1169(3) .0481(8)
  C12 -.2582(4) .1737(2) .2110(3) .0548(9)
  C13 -.1595(4) .1334(2) .3115(3) .0612(9)
  C14 -.3012(4) .2183(2) .0154(3) .0609(9)
  C15 -.4526(4) .2314(2) .0076(4) .0775(12)
  C16 -.5073(4) .2159(2) .1006(5) .0844(14)
  C17 -.4119(5) .1875(2) .2017(4) .0741(12)
  O18 -.2065(3) .1020(2) .3857(3) .0946(9)
  C19 .0991(3) .2527(2) .2718(2) .0411(7)
  C20 .1624(4) .2975(2) .2028(3) .0533(9)
  C21 .2181(4) .3692(2) .2380(3) .0546(8)
  C22 .2125(3) .3991(2) .3431(3) .0477(7)
  C23 .1438(4) .3559(2) .4090(3) .0533(8)
  C24 .0878(4) .2832(2) .3746(3) .0477(8)
  C25 .2822(4) .4767(2) .3839(3) .0715(10)
  H41 .202 .109 .437 .081(3)
  H42 .049 .054 .456 .081(3)
  H4a .041 -.023 .304 .081(3)
  H5 .304 -.042 .464 .081(3)
  H61 .3810(10)
  -.137 .338 .081(3)
  H62 .1810(10)
  -.131 .284 .081(3)
  H71 .4010(10)
  -.089 .164 .081(3)
  H72 .2010(10)
  -.075 .115 .081(3)
  H8 .377 .053 .158 .081(3)
  H8a .076 .038 .132 .081(3)
  H91 .416 .078 .380 .081(3)
  H92 .518 -.005 .363 .081(3)
  H14 -.258 .231 -.057 .081(3)
  H15 -.531 .253 -.071 .081(3)
  H16 -.625 .228 .0950(10)
  .081(3)
  H17 -.4570(10)
  .175 .273 .081(3)
  H20 .169 .275 .121 .081(3)
  H21 .267 .404 .183 .081(3)
  H23 .134 .379 .489 .081(3)
  H24 .035 .250 .428 .081(3)
  H251 .330 .500 .319 .123(9)
  H252 .372 .470 .464 .123(9)
  H253 .196 .515 .397 .123000
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
  O1 C2 . . 1.385(4) yes
  O1 C8a . . 1.454(4) yes
  C2 N3 . . 1.458(5) yes
  C2 O10 . . 1.441(4) yes
  C2 C19 . . 1.513(5) yes
  N3 C4 . . 1.469(4) yes
  N3 C13 . . 1.359(5) yes
  C4 C4a . . 1.526(5) yes
  C4a C5 . . 1.532(5) yes
  C4a C8a . . 1.556(5) yes
  C5 C6 . . 1.528(5) yes
  C5 C9 . . 1.535(5) yes
  C6 C7 . . 1.546(7) yes
  C7 C8 . . 1.544(5) yes
  C8 C8a . . 1.521(5) yes
  C8 C9 . . 1.531(5) yes
  O10 C11 . . 1.380(4) yes
  C11 C12 . . 1.382(6) yes
  C11 C14 . . 1.375(4) yes
  C12 C13 . . 1.467(5) yes
  C12 C17 . . 1.399(6) yes
  C13 O18 . . 1.231(5) yes
  C14 C15 . . 1.380(5) yes
  C15 C16 . . 1.384(8) yes
  C16 C17 . . 1.372(6) yes
  C19 C20 . . 1.388(5) yes
  C19 C24 . . 1.384(5) yes
  C20 C21 . . 1.372(5) yes
  C21 C22 . . 1.389(5) yes
  C22 C23 . . 1.375(5) yes
  C22 C25 . . 1.518(5) yes
  C23 C24 . . 1.387(5) yes
  C4 H41 . . 1.079(3) no
  C4 H42 . . 1.085(4) no
  C4a H4a . . 1.081(4) no
  C5 H5 . . 1.085(4) no
  C6 H61 . . 1.081(7) no
  C6 H62 . . 1.077(9) no
  C7 H71 . . 1.086(10) no
  C7 H72 . . 1.078(7) no
  C8 H8 . . 1.082(4) no
  C8a H8A . . 1.080(3) no
  C9 H91 . . 1.083(4) no
  C9 H92 . . 1.083(4) no
  C14 H14 . . 1.083(4) no
  C15 H15 . . 1.079(4) no
  C16 H16 . . 1.080(5) no
  C17 H17 . . 1.081(8) no
  C20 H20 . . 1.083(4) no
  C21 H21 . . 1.089(4) no
  C23 H23 . . 1.076(4) no
  C24 H24 . . 1.081(4) no
  C25 H251 . . 1.083(4) no
  C25 H252 . . 1.079(3) no
  C25 H253 . . 1.080(4) no