#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013014.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_2013014
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o678
_journal_page_last  o680
_publ_section_title
;
4,4-Dimethoxy-7,11-diphenyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione
monohydrate
;
_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
  'Malathy Sony, S. M.'
  'Kuppayee, M.'
  'Ponnuswamy, M. N.'
  'Bhasker Reddy, D.'
  'Padmavathi, V.'
  'Fun, Hoong-Kun'
_chemical_formula_moiety  'C23 H24 N2 O5, H2 O1'
_chemical_formula_sum  'C23 H26 N2 O6'
_chemical_formula_iupac  'C23 H24 N2 O5, H2 O1'
_chemical_formula_weight  426.46
_symmetry_cell_setting  monoclinic
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  14.559(2)
_cell_length_b  10.755(2)
_cell_length_c  15.346(4)
_cell_angle_alpha  90
_cell_angle_beta  114.100(10)
_cell_angle_gamma  90
_cell_volume  2193.5(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.291
_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
  C1 0.2461(4) 0.1976(5) 0.0647(3) 0.0422(13) Uani d . 1 . . C
  C2 0.2954(4) 0.0656(5) 0.0961(3) 0.0559(16) Uani d . 1 . . C
  H2 0.2532 0.0231 0.1228 0.067 Uiso calc R 1 . . H
  C3 0.3967(5) 0.0687(5) 0.1740(4) 0.075(2) Uani d . 1 . . C
  H3A 0.4424 0.1063 0.1501 0.090 Uiso calc R 1 . . H
  H3B 0.4189 -0.0162 0.1920 0.090 Uiso calc R 1 . . H
  C4 0.4046(5) 0.1380(5) 0.2613(4) 0.0519(16) Uani d . 1 . . C
  C5 0.3584(4) 0.2691(5) 0.2368(4) 0.0658(17) Uani d . 1 . . C
  H5A 0.3546 0.3047 0.2933 0.079 Uiso calc R 1 . . H
  H5B 0.4028 0.3211 0.2195 0.079 Uiso calc R 1 . . H
  C6 0.2573(4) 0.2712(5) 0.1583(3) 0.0507(15) Uani d . 1 . . C
  H6 0.2146 0.2258 0.1831 0.061 Uiso calc R 1 . . H
  C7 0.2111(5) 0.4011(5) 0.1355(3) 0.0452(15) Uani d . 1 . . C
  C8 0.2609(5) 0.4980(6) 0.1151(4) 0.0629(17) Uani d . 1 . . C
  H8 0.3252 0.4860 0.1176 0.076 Uiso calc R 1 . . H
  C9 0.2139(5) 0.6158(6) 0.0902(4) 0.0722(19) Uani d . 1 . . C
  H9 0.2468 0.6807 0.0748 0.087 Uiso calc R 1 . . H
  C10 0.1220(5) 0.6339(6) 0.0886(4) 0.078(2) Uani d . 1 . . C
  H10 0.0917 0.7116 0.0728 0.094 Uiso calc R 1 . . H
  C11 0.0729(5) 0.5380(6) 0.1103(4) 0.074(2) Uani d . 1 . . C
  H11 0.0094 0.5506 0.1096 0.089 Uiso calc R 1 . . H
  C12 0.1171(5) 0.4248(5) 0.1328(4) 0.0623(17) Uani d . 1 . . C
  H12 0.0826 0.3606 0.1469 0.075 Uiso calc R 1 . . H
  C13 0.2850(5) -0.0106(5) 0.0088(4) 0.0577(16) Uani d . 1 . . C
  C14 0.2035(5) -0.0854(6) -0.0347(4) 0.0722(19) Uani d . 1 . . C
  H14 0.1550 -0.0905 -0.0100 0.087 Uiso calc R 1 . . H
  C15 0.1912(6) -0.1555(6) -0.1169(5) 0.101(3) Uani d . 1 . . C
  H15 0.1367 -0.2092 -0.1437 0.121 Uiso calc R 1 . . H
  C16 0.2591(8) -0.1444(8) -0.1568(5) 0.111(4) Uani d . 1 . . C
  H16 0.2497 -0.1873 -0.2124 0.133 Uiso calc R 1 . . H
  C17 0.3403(7) -0.0701(7) -0.1143(5) 0.097(3) Uani d . 1 . . C
  H17 0.3882 -0.0646 -0.1397 0.116 Uiso calc R 1 . . H
  C18 0.3530(5) -0.0023(6) -0.0334(4) 0.077(2) Uani d . 1 . . C
  H18 0.4084 0.0500 -0.0067 0.092 Uiso calc R 1 . . H
  C19 0.1364(5) 0.1753(5) 0.0061(4) 0.0464(15) Uani d . 1 . . C
  N20 0.0957(3) 0.2099(4) -0.0881(3) 0.0492(12) Uani d . 1 . . N
  H20 0.0347 0.1872 -0.1216 0.059 Uiso calc R 1 . . H
  C21 0.1432(4) 0.2781(5) -0.1351(4) 0.0496(15) Uani d . 1 . . C
  N22 0.2407(3) 0.3016(4) -0.0819(3) 0.0498(12) Uani d . 1 . . N
  H22 0.2709 0.3438 -0.1099 0.060 Uiso calc R 1 . . H
  C23 0.2996(5) 0.2683(5) 0.0111(3) 0.0509(15) Uani d . 1 . . C
  O24 0.0823(3) 0.1243(3) 0.0394(2) 0.0618(11) Uani d . 1 . . O
  O25 0.0972(3) 0.3105(4) -0.2169(2) 0.0706(12) Uani d . 1 . . O
  O26 0.3874(3) 0.2950(4) 0.0469(3) 0.0700(12) Uani d . 1 . . O
  O27 0.3437(3) 0.0797(3) 0.3066(2) 0.0606(11) Uani d . 1 . . O
  C28 0.3688(6) -0.0474(6) 0.3371(5) 0.099(2) Uani d . 1 . . C
  H28A 0.3477 -0.1008 0.2822 0.149 Uiso calc R 1 . . H
  H28B 0.3352 -0.0714 0.3769 0.149 Uiso calc R 1 . . H
  H28C 0.4403 -0.0547 0.3725 0.149 Uiso calc R 1 . . H
  O29 0.5036(3) 0.1398(4) 0.3236(3) 0.0775(13) Uani d . 1 . . O
  C30 0.5313(5) 0.2085(6) 0.4103(4) 0.094(2) Uani d . 1 . . C
  H30A 0.5264 0.2959 0.3965 0.140 Uiso calc R 1 . . H
  H30B 0.5993 0.1884 0.4525 0.140 Uiso calc R 1 . . H
  H30C 0.4870 0.1873 0.4402 0.140 Uiso calc R 1 . . H
  OW 0.0806(3) 0.9447(3) 0.1808(2) 0.0784(13) Uani d . 1 . . O
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 0.054(4) 0.030(3) 0.040(3) 0.008(3) 0.016(3) 0.006(3)
  C2 0.072(4) 0.034(3) 0.054(3) 0.013(3) 0.019(3) 0.000(3)
  C3 0.093(5) 0.057(4) 0.065(4) 0.033(4) 0.022(4) 0.000(3)
  C4 0.064(4) 0.054(4) 0.038(3) 0.011(4) 0.021(3) 0.012(3)
  C5 0.069(4) 0.057(4) 0.068(4) 0.013(4) 0.024(3) 0.003(3)
  C6 0.054(4) 0.034(3) 0.054(3) 0.013(3) 0.012(3) 0.003(3)
  C7 0.061(4) 0.027(3) 0.046(3) 0.010(3) 0.020(3) 0.008(3)
  C8 0.057(4) 0.042(4) 0.086(4) 0.015(4) 0.024(3) 0.005(3)
  C9 0.091(6) 0.034(4) 0.102(5) 0.010(4) 0.051(5) 0.008(4)
  C10 0.069(5) 0.048(5) 0.109(5) 0.017(4) 0.028(4) 0.011(4)
  C11 0.065(5) 0.052(4) 0.115(5) 0.016(4) 0.045(4) 0.005(4)
  C12 0.071(5) 0.035(4) 0.085(4) 0.009(4) 0.035(4) 0.007(3)
  C13 0.068(5) 0.037(4) 0.060(4) 0.014(4) 0.017(4) 0.001(3)
  C14 0.096(5) 0.044(4) 0.072(4) 0.017(4) 0.029(4) 0.005(3)
  C15 0.140(8) 0.054(5) 0.069(5) 0.007(5) 0.001(5) -0.023(4)
  C16 0.183(11) 0.074(6) 0.071(5) 0.055(7) 0.047(6) -0.011(5)
  C17 0.147(8) 0.076(6) 0.078(5) 0.029(6) 0.057(5) -0.003(5)
  C18 0.100(6) 0.054(4) 0.078(5) 0.023(4) 0.039(4) 0.008(4)
  C19 0.061(4) 0.027(3) 0.047(3) 0.010(3) 0.018(3) 0.001(3)
  N20 0.043(3) 0.044(3) 0.054(3) 0.004(3) 0.013(2) 0.004(2)
  C21 0.053(4) 0.045(4) 0.049(3) 0.006(3) 0.019(3) -0.002(3)
  N22 0.052(3) 0.040(3) 0.057(3) -0.004(3) 0.022(3) 0.007(2)
  C23 0.060(4) 0.031(3) 0.049(3) 0.006(3) 0.009(3) -0.005(3)
  O24 0.075(3) 0.052(3) 0.066(2) -0.006(2) 0.036(2) 0.009(2)
  O25 0.067(3) 0.088(3) 0.048(2) 0.004(3) 0.015(2) 0.019(2)
  O26 0.052(3) 0.070(3) 0.076(3) -0.011(3) 0.014(2) 0.001(2)
  O27 0.060(3) 0.041(3) 0.073(2) 0.014(2) 0.019(2) -0.004(2)
  C28 0.130(7) 0.053(5) 0.123(5) 0.021(5) 0.061(5) 0.020(4)
  O29 0.073(3) 0.081(3) 0.075(3) 0.008(3) 0.027(3) 0.015(3)
  C30 0.088(5) 0.104(6) 0.076(4) -0.012(5) 0.021(4) -0.014(5)
  OW 0.085(3) 0.057(3) 0.079(3) -0.019(3) 0.018(2) -0.003(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
  C1 C19 . 1.498(7) ?
  C1 C23 . 1.545(7) ?
  C1 C2 . 1.575(7) ?
  C1 C6 . 1.589(6) ?
  C2 C3 . 1.471(7) ?
  C2 C13 . 1.525(7) ?
  C2 H2 . 0.9800 ?
  C3 C4 . 1.497(7) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 O29 . 1.367(6) ?
  C4 O27 . 1.471(6) ?
  C4 C5 . 1.541(7) ?
  C5 C6 . 1.473(6) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.529(7) ?
  C6 H6 . 0.9800 ?
  C7 C12 . 1.375(7) ?
  C7 C8 . 1.376(7) ?
  C8 C9 . 1.416(7) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.343(8) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.371(8) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.355(7) ?
  C11 H11 . 0.9300 ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.360(8) ?
  C13 C18 . 1.390(8) ?
  C14 C15 . 1.416(8) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.364(10) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.353(10) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.385(8) ?
  C17 H17 . 0.9300 ?
  C18 H18 . 0.9300 ?
  C19 O24 . 1.228(6) ?
  C19 N20 . 1.370(6) ?
  N20 C21 . 1.394(6) ?
  N20 H20 . 0.8600 ?
  C21 O25 . 1.208(5) ?
  C21 N22 . 1.341(6) ?
  N22 C23 . 1.379(6) ?
  N22 H22 . 0.8600 ?
  C23 O26 . 1.202(6) ?
  O27 C28 . 1.443(6) ?
  C28 H28A . 0.9600 ?
  C28 H28B . 0.9600 ?
  C28 H28C . 0.9600 ?
  O29 C30 . 1.428(6) ?
  C30 H30A . 0.9600 ?
  C30 H30B . 0.9600 ?
  C30 H30C . 0.9600 ?