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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051442.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_7051442
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              683
_journal_page_last               685
_journal_paper_doi               10.1039/a902282a
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C17 H17 N O '
_chemical_formula_sum            'C17 H17 N O'
_chemical_formula_weight         251.33
_chemical_name_common
;
4"-dimethylamino-1,3-diphenylpropen-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.491(4)
_cell_length_b                   11.884(3)
_cell_length_c                   12.912(3)
_cell_measurement_temperature    153.2
_cell_volume                     1382.3(7)
_diffrn_ambient_temperature      153.2
_exptl_crystal_density_diffrn    1.208
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C17 H17 N O '
_cod_database_code               7051442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O -0.3143(3) 0.0425(2) 0.6691(2) 0.0705(8) Uani 1.00 d . . .
N(1) N 0.5313(3) 0.1294(3) 1.1347(2) 0.0557(9) Uani 1.00 d . . .
C(1) C -0.3251(3) 0.2088(3) 0.5687(3) 0.0467(10) Uani 1.00 d . . .
C(2) C -0.4497(5) 0.1736(4) 0.4861(4) 0.078(1) Uani 1.00 d . . .
C(3) C -0.5247(6) 0.2474(5) 0.4053(4) 0.099(2) Uani 1.00 d . . .
C(4) C -0.4798(5) 0.3555(4) 0.4049(4) 0.087(2) Uani 1.00 d . . .
C(5) C -0.3585(5) 0.3944(4) 0.4893(4) 0.091(2) Uani 1.00 d . . .
C(6) C -0.2814(5) 0.3206(4) 0.5685(4) 0.076(1) Uani 1.00 d . . .
C(7) C -0.2476(4) 0.1272(3) 0.6554(3) 0.0486(10) Uani 1.00 d . . .
C(8) C -0.0951(4) 0.1502(3) 0.7234(3) 0.0469(10) Uani 1.00 d . . .
C(9) C -0.0242(4) 0.0810(3) 0.8048(3) 0.0459(10) Uani 1.00 d . . .
C(10) C 0.1228(3) 0.0922(3) 0.8838(2) 0.0431(9) Uani 1.00 d . . .
C(11) C 0.2190(4) 0.1815(3) 0.8837(3) 0.0480(10) Uani 1.00 d . . .
C(12) C 0.3553(4) 0.1925(3) 0.9638(3) 0.0475(10) Uani 1.00 d . . .
C(13) C 0.4017(3) 0.1146(3) 1.0507(3) 0.0447(9) Uani 1.00 d . . .
C(14) C 0.3081(4) 0.0230(3) 1.0490(3) 0.053(1) Uani 1.00 d . . .
C(15) C 0.1735(4) 0.0126(3) 0.9675(3) 0.052(1) Uani 1.00 d . . .
C(16) C 0.6302(6) 0.2221(5) 1.1359(5) 0.077(2) Uani 1.00 d . . .
C(17) C 0.5795(5) 0.0453(5) 1.2197(4) 0.065(1) Uani 1.00 d . . .
H(1) H -0.483(4) 0.097(3) 0.490(3) 0.08(1) Uiso 1.00 calc . . .
H(2) H -0.594(5) 0.217(3) 0.352(3) 0.09(1) Uiso 1.00 calc . . .
H(3) H -0.533(5) 0.405(4) 0.346(4) 0.11(2) Uiso 1.00 calc . . .
H(4) H -0.327(5) 0.478(5) 0.493(4) 0.13(2) Uiso 1.00 calc . . .
H(5) H -0.190(4) 0.345(3) 0.629(3) 0.09(1) Uiso 1.00 calc . . .
H(6) H -0.047(3) 0.213(3) 0.704(2) 0.047(9) Uiso 1.00 calc . . .
H(7) H -0.075(3) 0.021(3) 0.818(2) 0.040(9) Uiso 1.00 calc . . .
H(8) H 0.193(4) 0.241(3) 0.829(3) 0.07(1) Uiso 1.00 calc . . .
H(9) H 0.420(3) 0.257(3) 0.960(3) 0.057(9) Uiso 1.00 calc . . .
H(10) H 0.335(3) -0.032(2) 1.105(2) 0.043(9) Uiso 1.00 calc . . .
H(11) H 0.104(4) -0.051(3) 0.967(3) 0.07(1) Uiso 1.00 calc . . .
H(12) H 0.584(5) 0.298(4) 1.138(4) 0.12(2) Uiso 1.00 calc . . .
H(13) H 0.652(5) 0.224(5) 1.073(5) 0.14(3) Uiso 1.00 calc . . .
H(14) H 0.711(6) 0.214(4) 1.195(5) 0.13(2) Uiso 1.00 calc . . .
H(15) H 0.661(5) 0.066(3) 1.275(3) 0.08(1) Uiso 1.00 calc . . .
H(16) H 0.590(6) -0.030(5) 1.203(5) 0.16(3) Uiso 1.00 calc . . .
H(17) H 0.502(4) 0.035(3) 1.262(3) 0.08(1) Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(7) 1.231(4) 1_555 1_555 yes
N(1) C(13) 1.372(4) 1_555 1_555 yes
N(1) C(16) 1.444(5) 1_555 1_555 yes
N(1) C(17) 1.448(5) 1_555 1_555 yes
C(1) C(2) 1.385(5) 1_555 1_555 yes
C(1) C(6) 1.392(5) 1_555 1_555 yes
C(1) C(7) 1.488(4) 1_555 1_555 yes
C(2) C(3) 1.376(6) 1_555 1_555 yes
C(3) C(4) 1.355(7) 1_555 1_555 yes
C(4) C(5) 1.391(7) 1_555 1_555 yes
C(5) C(6) 1.371(6) 1_555 1_555 yes
C(7) C(8) 1.464(4) 1_555 1_555 yes
C(8) C(9) 1.337(4) 1_555 1_555 yes
C(9) C(10) 1.452(4) 1_555 1_555 yes
C(10) C(11) 1.400(4) 1_555 1_555 yes
C(10) C(15) 1.403(4) 1_555 1_555 yes
C(11) C(12) 1.384(4) 1_555 1_555 yes
C(12) C(13) 1.413(4) 1_555 1_555 yes
C(13) C(14) 1.401(4) 1_555 1_555 yes
C(14) C(15) 1.382(4) 1_555 1_555 yes
