#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011640.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_2011640
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e580
_journal_page_last  e581
_publ_section_title
;
4-Acetyl-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one hydrate
;
loop_
_publ_author_name
  'Gloe, Karsten'
  'Uzoukwu, Bieluonwu A.'
  'Rademacher, Otto'
  '4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate'
_chemical_formula_moiety  'C12 H12 N2 O2, H2 O'
_chemical_formula_sum  'C12 H14 N2 O3'
_chemical_formula_iupac  'C12 H12 N2 O2, H2 O'
_chemical_formula_weight  234.25
_chemical_melting_point  331
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  7.419(4)
_cell_length_b  7.522(4)
_cell_length_c  21.814(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1217.2(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.278
_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  .3006(5)  .6554(4)  .80572(10)  .0642(8) Uani d . 1 . . C
  H1A  .3405  .5381  .8165  .096 Uiso calc R 1 . . H
  H1B  .3926  .7139  .7822  .096 Uiso calc R 1 . . H
  H1C  .1924  .6474  .7818  .096 Uiso calc R 1 . . H
  C2  .2640(4)  .7595(3)  .86275(9)  .0442(6) Uani d . 1 . . C
  C3  .2065(3)  .9329(3)  .87092(10)  .0450(6) Uani d . 1 . . C
  C4  .2025(3)  .9646(3)  .93560(10)  .0405(5) Uani d . 1 . . C
  C5  .2472(3)  .7556(3) 1.02564(9)  .0403(5) Uani d . 1 . . C
  C6  .1852(3)  .5886(3) 1.04159(11)  .0473(6) Uani d . 1 . . C
  H6  .1477  .5087 1.0116  .057 Uiso calc R 1 . . H
  C7  .1801(4)  .5423(4) 1.10320(11)  .0580(7) Uani d . 1 . . C
  H7  .1403  .4299 1.1146  .070 Uiso calc R 1 . . H
  C8  .2335(4)  .6613(4) 1.14730(12)  .0653(8) Uani d . 1 . . C
  H8  .2286  .6293 1.1884  .078 Uiso calc R 1 . . H
  C9  .2936(4)  .8261(4) 1.13119(11)  .0607(8) Uani d . 1 . . C
  H9  .3289  .9059 1.1615  .073 Uiso calc R 1 . . H
  C10  .3027(3)  .8759(3) 1.06971(11)  .0492(6) Uani d . 1 . . C
  H10  .3452  .9877 1.0586  .059 Uiso calc R 1 . . H
  C11  .1504(4) 1.0539(3)  .82234(12)  .0619(8) Uani d . 1 . . C
  C12  .0708(6) 1.2292(4)  .83890(14)  .0762(10) Uani d . 1 . . C
  H12A  .0403 1.2929  .8022  .114 Uiso calc R 1 . . H
  H12B  .1568 1.2967  .8622  .114 Uiso calc R 1 . . H
  H12C  -.0359 1.2110  .8630  .114 Uiso calc R 1 . . H
  O1  .1666(2) 1.1021(2)  .96597(7)  .0500(5) Uani d . 1 . . O
  O2  .1599(5) 1.0093(3)  .76881(9)  .1074(11) Uani d . 1 . . O
  O3  .4281(3)  .3596(2)  .93939(8)  .0551(5) Uani d . 1 . . O
  N1  .2858(3)  .6831(2)  .91714(8)  .0431(5) Uani d . 1 . . N
  N2  .2520(3)  .8067(2)  .96254(7)  .0402(4) Uani d . 1 . . N
  H1  .337(4)  .566(4)  .9243(13)  .061(8) Uiso d . 1 . . H
  H2  .367(5)  .270(5)  .9496(15)  .085(11) Uiso d . 1 . . H
  H3  .490(7)  .369(6)  .9703(19)  .125(17) Uiso d . 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  .084(2)  .0710(16)  .0375(12)  -.0125(16)  .0015(14)  -.0071(11)
  C2  .0458(12)  .0538(12)  .0330(11)  -.0090(11)  -.0040(11)  .0038(10)
  C3  .0448(13)  .0526(12)  .0375(11)  -.0109(10)  -.0043(11)  .0077(9)
  C4  .0368(12)  .0463(11)  .0384(11)  -.0055(9)  -.0020(11)  .0046(9)
  C5  .0319(10)  .0558(12)  .0330(10)  .0039(10)  -.0024(10)  .0044(9)
  C6  .0410(12)  .0571(12)  .0438(12)  .0026(11)  -.0011(11)  .0087(11)
  C7  .0520(14)  .0714(16)  .0506(14)  .0075(13)  .0062(14)  .0226(12)
  C8  .0590(16)  .102(2)  .0354(12)  .0169(17)  .0014(13)  .0190(14)
  C9  .0562(17)  .090(2)  .0358(12)  .0091(15)  -.0074(13)  -.0063(12)
  C10  .0456(13)  .0632(13)  .0387(12)  .0011(11)  -.0026(11)  -.0016(11)
  C11  .0751(19)  .0642(16)  .0463(13)  -.0182(14)  -.0160(15)  .0163(11)
  C12  .097(2)  .0596(15)  .0717(17)  -.0058(18)  -.033(2)  .0198(14)
  O1  .0555(10)  .0478(8)  .0469(9)  .0003(8)  .0034(8)  .0026(7)
  O2  .180(3)  .1033(16)  .0388(9)  .009(2)  -.0126(16)  .0184(10)
  O3  .0647(11)  .0487(10)  .0520(10)  -.0030(9)  -.0091(10)  .0012(8)
  N1  .0476(11)  .0460(10)  .0356(9)  .0000(9)  -.0015(9)  .0004(8)
  N2  .0449(10)  .0461(9)  .0298(8)  -.0011(9)  .0001(8)  .0010(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
  C1 C2 . 1.495(3) yes
  C1 H1A .  .9600 no
  C1 H1B .  .9600 no
  C1 H1C .  .9600 no
  C2 N1 . 1.328(3) yes
  C2 C3 . 1.384(3) yes
  C3 C4 . 1.431(3) yes
  C3 C11 . 1.458(3) yes
  C4 O1 . 1.256(3) yes
  C4 N2 . 1.376(3) yes
  C5 C6 . 1.382(3) no
  C5 C10 . 1.383(3) no
  C5 N2 . 1.430(3) yes
  C6 C7 . 1.389(3) no
  C6 H6 .  .9300 no
  C7 C8 . 1.372(4) no
  C7 H7 .  .9300 no
  C8 C9 . 1.363(4) no
  C8 H8 .  .9300 no
  C9 C10 . 1.394(3) no
  C9 H9 .  .9300 no
  C10 H10 .  .9300 no
  C11 O2 . 1.217(3) yes
  C11 C12 . 1.489(4) yes
  C12 H12A .  .9600 no
  C12 H12B .  .9600 no
  C12 H12C .  .9600 no
  O3 H2 .  .84(4) no
  O3 H3 .  .82(5) no
  N1 N2 . 1.381(3) yes
  N1 H1 .  .97(3) no
_cod_database_code 2011640