data_2011235
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1013
_journal_page_last  1014
_publ_section_title
;
p-Methoxybenzaldehyde benzoylhydrazone monohydrate
;
loop_
_publ_author_name
  'Shanmuga Sundara Raj, S.'
  'Fun, Hoong-Kun'
  'Lu, Zhong-Lin'
  'Xiao, Wen'
  'Gong, Xiao-Yang'
  'Gen, Chang-Ming'
_chemical_formula_moiety  'C15 H14 N2 O2, H2 O'
_chemical_formula_sum  'C15 H16 N2 O3'
_chemical_formula_weight  272.30
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  11.9398(6)
_cell_length_b  11.8595(6)
_cell_length_c  11.3972(6)
_cell_angle_alpha  90.00
_cell_angle_beta  116.3890(10)
_cell_angle_gamma  90.00
_cell_volume  1445.68(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.251
_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 1.14877(15)  .41833(15)  .62626(15)  .0673(5) Uani d . 1 . . O
  O2  .48621(14)  .11530(13)  .60664(14)  .0546(5) Uani d . 1 . . O
  N1  .68145(16)  .25838(15)  .71384(16)  .0444(5) Uani d . 1 . . N
  N2  .59483(15)  .24386(15)  .76335(16)  .0440(5) Uani d . 1 . . N
  H2  .6013  .2817  .8305  .053 Uiso calc R 1 . . H
  C1 1.2651(2)  .4674(3)  .7165(3)  .0843(9) Uani d . 1 . . C
  H1A 1.3180  .4775  .6739  .127 Uiso calc R 1 . . H
  H1B 1.3056  .4184  .7906  .127 Uiso calc R 1 . . H
  H1C 1.2497  .5392  .7455  .127 Uiso calc R 1 . . H
  C2 1.0620(2)  .39819(19)  .6718(2)  .0489(6) Uani d . 1 . . C
  C3  .9541(2)  .3440(2)  .5833(2)  .0590(7) Uani d . 1 . . C
  H3  .9448  .3258  .5001  .071 Uiso calc R 1 . . H
  C4  .8610(2)  .3174(2)  .6188(2)  .0541(6) Uani d . 1 . . C
  H4  .7895  .2804  .5594  .065 Uiso calc R 1 . . H
  C5  .87257(19)  .34513(18)  .74243(19)  .0425(5) Uani d . 1 . . C
  C6  .9807(2)  .39945(19)  .8279(2)  .0524(6) Uani d . 1 . . C
  H6  .9899  .4189  .9107  .063 Uiso calc R 1 . . H
  C7 1.0761(2)  .4260(2)  .7946(2)  .0544(6) Uani d . 1 . . C
  H7 1.1482  .4619  .8542  .065 Uiso calc R 1 . . H
  C8  .77408(19)  .32161(18)  .7817(2)  .0454(5) Uani d . 1 . . C
  H8  .7791  .3536  .8584  .054 Uiso calc R 1 . . H
  C9  .50076(19)  .16983(18)  .7048(2)  .0418(5) Uani d . 1 . . C
  C10  .4136(2)  .15748(17)  .7660(2)  .0436(5) Uani d . 1 . . C
  C11  .2865(2)  .1510(2)  .6843(2)  .0574(6) Uani d . 1 . . C
  H11  .2570  .1557  .5940  .069 Uiso calc R 1 . . H
  C12  .2038(3)  .1375(2)  .7380(3)  .0721(8) Uani d . 1 . . C
  H12  .1183  .1351  .6836  .087 Uiso calc R 1 . . H
  C13  .2470(3)  .1277(2)  .8707(3)  .0786(9) Uani d . 1 . . C
  H13  .1909  .1180  .9061  .094 Uiso calc R 1 . . H
  C14  .3720(3)  .1324(2)  .9509(3)  .0830(9) Uani d . 1 . . C
  H14  .4012  .1248 1.0410  .100 Uiso calc R 1 . . H
  C15  .4561(2)  .1483(2)  .8985(2)  .0637(7) Uani d . 1 . . C
  H15  .5414  .1527  .9537  .076 Uiso calc R 1 . . H
  O1W  .62976(17)  .09820(14)  .46274(16)  .0563(5) Uani d D 1 . . O
  H1W  .608(3)  .120(2)  .525(2)  .093(10) Uiso d D 1 . . H
  H2W  .590(3)  .034(2)  .430(3)  .151(16) Uiso d 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
  O1  .0623(10)  .0798(12)  .0741(12)  -.0249(9)  .0431(9)  -.0175(10)
  O2  .0630(10)  .0546(9)  .0576(10)  -.0128(8)  .0370(8)  -.0159(8)
  N1  .0451(10)  .0466(11)  .0492(11)  -.0019(9)  .0279(9)  -.0016(9)
  N2  .0463(10)  .0489(11)  .0450(10)  -.0055(9)  .0277(8)  -.0062(9)
  C1  .0660(17)  .094(2)  .112(2)  -.0388(16)  .0571(17)  -.0394(18)
  C2  .0467(13)  .0501(13)  .0559(14)  -.0083(11)  .0281(11)  -.0050(11)
  C3  .0578(14)  .0761(17)  .0492(14)  -.0159(13)  .0294(12)  -.0146(12)
  C4  .0459(13)  .0664(16)  .0482(14)  -.0133(12)  .0194(11)  -.0121(12)
  C5  .0404(12)  .0444(12)  .0439(12)  -.0027(10)  .0199(10)  -.0020(10)
  C6  .0545(14)  .0602(15)  .0441(13)  -.0065(12)  .0235(11)  -.0088(11)
  C7  .0456(13)  .0617(15)  .0539(14)  -.0126(11)  .0204(11)  -.0118(12)
  C8  .0484(13)  .0469(12)  .0445(12)  -.0032(11)  .0240(10)  -.0030(10)
  C9  .0448(12)  .0410(12)  .0433(12)  .0019(10)  .0229(10)  .0001(10)
  C10  .0499(13)  .0395(12)  .0475(13)  -.0045(10)  .0273(11)  -.0048(10)
  C11  .0534(14)  .0599(15)  .0622(15)  -.0020(12)  .0287(12)  .0006(12)
  C12  .0546(15)  .0656(18)  .106(2)  -.0037(13)  .0442(16)  -.0031(16)
  C13  .091(2)  .0673(18)  .115(3)  -.0282(16)  .080(2)  -.0243(17)
  C14  .112(2)  .094(2)  .0644(17)  -.0472(19)  .0585(18)  -.0202(16)
  C15  .0684(16)  .0753(17)  .0534(15)  -.0253(14)  .0323(13)  -.0064(13)
  O1W  .0772(12)  .0511(10)  .0555(10)  -.0067(9)  .0430(9)  -.0023(8)
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 . 1.371(2) y
  O1 C1 . 1.434(3) y
  O2 C9 . 1.236(2) y
  N1 C8 . 1.274(3) y
  N1 N2 . 1.392(2) y
  N2 C9 . 1.346(3) y
  N2 H2 .  .8600 ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?
  C2 C7 . 1.373(3) ?
  C2 C3 . 1.391(3) ?
  C3 C4 . 1.378(3) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.393(3) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.383(3) ?
  C5 C8 . 1.459(3) y
  C6 C7 . 1.387(3) ?
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.495(3) ?
  C10 C15 . 1.368(3) y
  C10 C11 . 1.386(3) ?
  C11 C12 . 1.383(3) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.369(4) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.361(4) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.391(3) ?
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?
  O1W H1W .  .895(17) ?
  O1W H2W .  .890(19) ?