#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011709.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_2011709
loop_
_publ_author_name
'Varma, Ashok K.'
'Nangia, Ashwini'
'Desiraju, Gautam R.'
'Giri, Venkatachalam S.'
'Jaisankar, Parasuraman'
_publ_section_title
;
Hydrogen bonding in two tetracyclic indole alkaloids
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              97
_journal_page_last               99
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H14 N2 O2 , H2 O'
_chemical_formula_sum            'C17 H16 N2 O3'
_chemical_formula_weight         296.32
_chemical_melting_point          543
_chemical_name_common
;
3-Acetyl-4-oxo-6,7-dihydro-12H-indolo[2,3-a]quinolizine monohytrate
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.82(3)
_cell_angle_beta                 108.84(3)
_cell_angle_gamma                90.96(3)
_cell_formula_units_Z            2
_cell_length_a                   7.307(15)
_cell_length_b                   9.405(2)
_cell_length_c                   10.989(2)
_cell_measurement_temperature    293(2)
_cell_volume                     712(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '543K' was changed to '543' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .1660(5) 1.0457(4) -.3310(3) .0575(11) Uani d . 1 . . C
H1A .1212 .9649 -.3889 .069 Uiso calc R 1 . . H
C2 .1997(5) 1.1742(4) -.3748(4) .0631(12) Uani d . 1 . . C
H2A .1791 1.1795 -.4623 .076 Uiso calc R 1 . . H
C3 .2648(5) 1.2962(4) -.2875(4) .0610(12) Uani d . 1 . . C
H3A .2856 1.3819 -.3186 .073 Uiso calc R 1 . . H
C4 .2986(5) 1.2928(4) -.1576(4) .0537(11) Uani d . 1 . . C
H4A .3400 1.3747 -.1008 .064 Uiso calc R 1 . . H
C5 .2688(5) 1.1621(4) -.1132(3) .0442(9) Uani d . 1 . . C
C6 .2001(5) 1.0384(4) -.1984(3) .0444(9) Uani d . 1 . . C
C7 .1850(5) .9281(3) -.1214(3) .0422(9) Uani d . 1 . . C
C8 .2472(4) .9857(3) .0036(3) .0378(8) Uani d . 1 . . C
C9 .2567(5) .9114(3) .1142(3) .0399(9) Uani d . 1 . . C
C10 .1912(6) .6915(4) -.0396(3) .0571(11) Uani d . 1 . . C
H10A .1084 .6063 -.0515 .069 Uiso calc R 1 . . H
H10B .3170 .6609 -.0404 .069 Uiso calc R 1 . . H
C11 .1078(5) .7777(4) -.1523(3) .0536(11) Uani d . 1 . . C
H11A .1391 .7355 -.2263 .064 Uiso calc R 1 . . H
H11B -.0321 .7755 -.1748 .064 Uiso calc R 1 . . H
C12 .3024(5) .9745(4) .2362(3) .0473(10) Uani d . 1 . . C
H12A .3302 1.0725 .2528 .057 Uiso calc R 1 . . H
C13 .3075(5) .8927(4) .3361(3) .0517(10) Uani d . 1 . . C
H13A .3372 .9371 .4195 .062 Uiso calc R 1 . . H
C14 .2699(5) .7476(4) .3154(3) .0491(10) Uani d . 1 . . C
C15 .2282(5) .6782(4) .1880(3) .0486(10) Uani d . 1 . . C
C16 .2832(6) .6692(4) .4284(4) .0636(12) Uani d . 1 . . C
C17 .1977(6) .5208(4) .4120(4) .0793(14) Uani d . 1 . . C
H17A .2199 .4868 .4953 .119 Uiso calc R 1 . . H
H17B .2572 .4595 .3628 .119 Uiso calc R 1 . . H
H17C .0610 .5205 .3674 .119 Uiso calc R 1 . . H
N1 .2954(4) 1.1288(3) .0089(3) .0467(8) Uani d . 1 . . N
H1B .3354 1.1870 .0777 .056 Uiso calc R 1 . . H
N2 .2145(4) .7664(3) .0896(2) .0423(8) Uani d . 1 . . N
O1 .2090(4) .5469(3) .1593(2) .0641(8) Uani d . 1 . . O
O2 .3593(5) .7280(3) .5366(3) .1071(13) Uani d . 1 . . O
O3 .5232(5) .6586(3) .7891(3) .0751(10) Uani d . 1 . . O
H3B .463(7) .674(5) .703(4) .119(18) Uiso d . 1 . . H
H3C .611(8) .602(6) .797(5) .16(3) 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 .056(2) .069(3) .047(2) .001(2) .0151(19) .013(2)
C2 .055(2) .087(3) .047(2) -.001(2) .0107(19) .026(2)
C3 .053(2) .070(3) .061(3) -.003(2) .015(2) .026(2)
C4 .044(2) .050(2) .063(3) .0028(18) .0096(19) .0163(19)
C5 .043(2) .046(2) .043(2) .0032(17) .0119(16) .0109(17)
C6 .0335(19) .053(2) .047(2) -.0028(17) .0138(16) .0075(18)
C7 .040(2) .041(2) .047(2) -.0005(16) .0139(16) .0102(17)
C8 .0387(19) .0347(19) .0401(19) .0000(16) .0120(15) .0084(16)
C9 .0402(19) .039(2) .040(2) .0071(16) .0100(16) .0098(16)
C10 .071(3) .048(2) .048(2) -.002(2) .015(2) -.0018(19)
C11 .057(2) .055(2) .043(2) -.0047(19) .0068(18) .0061(18)
C12 .055(2) .042(2) .044(2) .0034(18) .0133(18) .0059(17)
C13 .055(2) .060(3) .039(2) .008(2) .0150(18) .0042(19)
C14 .048(2) .056(2) .044(2) .0065(19) .0134(17) .0118(18)
C15 .041(2) .051(2) .051(2) .0008(18) .0089(17) .0107(19)
C16 .077(3) .060(3) .059(3) .024(2) .027(2) .014(2)
C17 .093(3) .082(3) .076(3) .015(3) .037(3) .039(2)
N1 .0560(18) .0425(18) .0407(17) -.0002(14) .0146(14) .0033(14)
N2 .0461(17) .0410(17) .0389(16) .0047(14) .0117(13) .0073(14)
O1 .087(2) .0434(16) .0570(17) .0002(14) .0131(14) .0165(13)
O2 .175(4) .090(2) .0470(18) .016(2) .019(2) .0210(17)
O3 .103(2) .0631(19) .0500(18) .0149(18) .0123(17) .0005(15)
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 . 1.385(5) ?
C1 C6 . 1.404(5) ?
C1 H1A . .9300 ?
C2 C3 . 1.402(5) ?
C2 H2A . .9300 ?
C3 C4 . 1.371(5) ?
C3 H3A . .9300 ?
C4 C5 . 1.399(5) ?
C4 H4A . .9300 ?
C5 N1 . 1.357(4) ?
C5 C6 . 1.406(4) ?
C6 C7 . 1.417(4) ?
C7 C8 . 1.360(4) ?
C7 C11 . 1.485(4) ?
C8 N1 . 1.377(4) ?
C8 C9 . 1.436(4) ?
C9 C12 . 1.354(4) ?
C9 N2 . 1.377(4) ?
C10 N2 . 1.488(4) ?
C10 C11 . 1.503(4) ?
C10 H10A . .9700 ?
C10 H10B . .9700 ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.384(4) ?
C12 H12A . .9300 ?
C13 C14 . 1.373(5) ?
C13 H13A . .9300 ?
C14 C15 . 1.429(5) ?
C14 C16 . 1.474(5) ?
C15 O1 . 1.242(4) ?
C15 N2 . 1.397(4) ?
C16 O2 . 1.217(4) ?
C16 C17 . 1.493(5) ?
C17 H17A . .9600 ?
C17 H17B . .9600 ?
C17 H17C . .9600 ?
N1 H1B . .8600 ?
O3 H3B . .93(5) ?
O3 H3C . .82(6) ?