#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006121.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_2006121
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  606
_journal_page_last  607
_publ_section_title
;
5-(Dimethylamino)-8-methyl-2-quinolone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
 'Sudha, L.'
 'Subramanian, K.'
 'Steiner, Thomas'
 'Koellner, Gertraud'
 'Ramakrishnan, V. T. R.'
 'Sriraghavan, K.'
_chemical_name_common  ' 5-(Dimethylamino)-8-methyl-2-quinolone'
_chemical_formula_moiety  'C12 H14 N2 O'
_chemical_formula_sum  'C12 H14 N2 O'
_chemical_formula_structural  'C12 H14 N2 O'
_chemical_formula_weight  202.25
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.133(2)
_cell_length_b  8.642(2)
_cell_length_c  8.7698(11)
_cell_angle_alpha  90.00
_cell_angle_beta  93.89(3)
_cell_angle_gamma  90.00
_cell_volume  1068.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.257
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0446
_refine_ls_wR_factor_obs   .1222
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 N1  .55305(11)  .2095(2)  .4686(2)  .0400(4) Uani d . 1 . N
 H1  .50344(11)  .1488(2)  .4209(2)  .067(7) Uiso calc R 1 . H
 C2  .59998(14)  .1508(2)  .5968(2)  .0429(5) Uani d . 1 . C
 O2  .57727(11)  .0242(2)  .6505(2)  .0630(5) Uani d . 1 . O
 C3  .67573(13)  .2451(2)  .6644(2)  .0428(5) Uani d . 1 . C
 H3  .71155(13)  .2093(2)  .7602(2)  .048(6) Uiso calc R 1 . H
 C4  .69918(13)  .3800(2)  .6013(2)  .0407(5) Uani d . 1 . C
 H4  .75317(13)  .4412(2)  .6499(2)  .043(5) Uiso calc R 1 . H
 C5  .67126(14)  .5826(2)  .3989(2)  .0401(5) Uani d . 1 . C
 C6  .61288(14)  .6375(2)  .2785(2)  .0470(5) Uani d . 1 . C
 H6  .62581(14)  .7406(2)  .2325(2)  .051(6) Uiso calc R 1 . H
 C7  .53589(15)  .5495(2)  .2210(2)  .0476(5) Uani d . 1 . C
 H7  .49460(15)  .5926(2)  .1340(2)  .056(6) Uiso calc R 1 . H
 C8  .51379(13)  .4069(2)  .2774(2)  .0400(5) Uani d . 1 . C
 C8'  .43036(14)  .3155(3)  .2115(2)  .0515(6) Uani d . 1 . C
 H8'1  .3855(5)  .2961(14)  .2928(5)  .076(8) Uiso calc R 1 . H
 H8'2  .4528(2)  .2145(7)  .1719(15)  .071(7) Uiso calc R 1 . H
 H8'3  .3972(6)  .3752(8)  .1260(11)  .073(7) Uiso calc R 1 . H
 C9  .57229(12)  .3515(2)  .4024(2)  .0352(5) Uani d . 1 . C
 C10  .64890(12)  .4389(2)  .4659(2)  .0360(5) Uani d . 1 . C
 N11  .75160(12)  .6656(2)  .4625(2)  .0481(5) Uani d . 1 . N
 C12  .8436(2)  .5948(3)  .4322(3)  .0677(7) Uani d . 1 . C
 H12A  .8947(2)  .6407(14)  .5026(14)  .091(9) Uiso calc R 1 . H
 H12B  .8577(6)  .6151(17)  .3239(6)  .111(11) Uiso calc R 1 . H
 H12C  .8405(4)  .4806(4)  .4498(19)  .092(9) Uiso calc R 1 . H
 C13  .7521(2)  .8310(3)  .4308(3)  .0682(7) Uani d . 1 . C
 H13A  .8053(7)  .8811(4)  .4936(13)  .067(7) Uiso calc R 1 . H
 H13B  .6904(5)  .8773(4)  .4573(17)  .092(9) Uiso calc R 1 . H
 H13C  .7608(11)  .8481(3)  .3199(4)  .104(10) Uiso calc R 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
 N1  .0403(9)  .0372(9)  .0417(9)  -.0062(7)  -.0036(7)  .0020(7)
 C2  .0455(11)  .0367(12)  .0455(11)  -.0024(9)  -.0041(9)  .0052(9)
 O2  .0758(11)  .0448(10)  .0651(10)  -.0204(8)  -.0197(8)  .0166(8)
 C3  .0434(11)  .0384(11)  .0451(11)  -.0011(9)  -.0077(9)  .0045(9)
 C4  .0374(10)  .0392(11)  .0446(11)  -.0026(9)  -.0030(8)  -.0027(9)
 C5  .0451(11)  .0359(11)  .0397(11)  -.0034(9)  .0054(8)  -.0019(9)
 C6  .0565(13)  .0358(11)  .0482(12)  -.0040(10)  .0014(10)  .0063(9)
 C7  .0503(12)  .0486(13)  .0431(11)  .0054(10)  -.0023(9)  .0093(10)
 C8  .0355(10)  .0438(12)  .0404(11)  .0016(9)  -.0002(8)  -.0001(9)
 C8'  .0455(12)  .0544(14)  .0527(13)  -.0021(10)  -.0098(10)  .0071(11)
 C9  .0344(10)  .0335(10)  .0379(10)  .0022(8)  .0045(8)  .0001(8)
 C10  .0368(10)  .0346(10)  .0366(10)  .0003(8)  .0024(8)  -.0021(8)
 N11  .0556(11)  .0389(10)  .0492(10)  -.0141(8)  .0000(8)  .0011(8)
 C12  .0498(14)  .075(2)  .078(2)  -.0139(13)  .0073(12)  -.0026(15)
 C13  .087(2)  .0485(14)  .068(2)  -.0212(13)  .0015(14)  .0040(12)
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
 N1 C2 . 1.364(2) yes
 N1 C9 . 1.393(2) yes
 N1 H1 .  .95 ?
 C2 O2 . 1.242(2) yes
 C2 C3 . 1.440(3) yes
 C3 C4 . 1.342(3) yes
 C3 H3 . 1.00 ?
 C4 C10 . 1.435(3) ?
 C4 H4 . 1.00 ?
 C5 C6 . 1.379(3) ?
 C5 C10 . 1.419(3) ?
 C5 N11 . 1.424(2) yes
 C6 C7 . 1.394(3) ?
 C6 H6 . 1.00 ?
 C7 C8 . 1.372(3) ?
 C7 H7 . 1.00 ?
 C8 C9 . 1.411(3) ?
 C8 C8' . 1.502(3) ?
 C8' H8'1 . 1.00 ?
 C8' H8'2 . 1.00 ?
 C8' H8'3 . 1.00 ?
 C9 C10 . 1.404(3) ?
 N11 C13 . 1.456(3) yes
 N11 C12 . 1.476(3) yes
 C12 H12A . 1.00 ?
 C12 H12B . 1.00 ?
 C12 H12C . 1.00 ?
 C13 H13A . 1.00 ?
 C13 H13B . 1.00 ?
 C13 H13C . 1.00 ?
_cod_database_code 2006121