#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100499.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_7100499
loop_
_publ_author_name
'Archan Dey'
'Gautam R. Desiraju'
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C20 H17 N O3'
_chemical_formula_sum            'C20 H17 N O3'
_chemical_formula_weight         319.35
_chemical_melting_point          430
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.137(2)
_cell_length_b                   7.451(2)
_cell_length_c                   34.981(12)
_cell_measurement_temperature    298(2)
_cell_volume                     1599.5(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.326
_cod_original_sg_symbol_H-M      ' P n a 21'
_cod_database_code               7100499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.4726(3) -0.4957(3) 1.00751(5) 0.0466(5) Uani 1 1 d . . .
C10 C 0.3604(4) -0.4128(3) 0.90786(6) 0.0368(6) Uani 1 1 d . . .
H10 H 0.4296 -0.3566 0.8875 0.044 Uiso 1 1 calc R . .
O1 O -0.4492(3) -0.4808(3) 0.70781(5) 0.0492(5) Uani 1 1 d . . .
C20 C 0.1759(5) -0.4119(4) 1.05038(7) 0.0444(7) Uani 1 1 d . . .
H20 H 0.1035 -0.3511 1.0309 0.053 Uiso 1 1 calc R . .
C14 C 0.1613(4) -0.5862(3) 0.96841(7) 0.0414(6) Uani 1 1 d . . .
H14 H 0.0954 -0.6461 0.9887 0.050 Uiso 1 1 calc R . .
C9 C 0.1617(4) -0.4981(3) 0.90193(7) 0.0360(6) Uani 1 1 d . . .
C3 C -0.1789(4) -0.4176(3) 0.75287(7) 0.0406(6) Uani 1 1 d . . .
H3 H -0.1010 -0.3614 0.7334 0.049 Uiso 1 1 calc R . .
C4 C -0.0938(4) -0.4248(4) 0.78917(7) 0.0402(6) Uani 1 1 d . . .
H4 H 0.0418 -0.3743 0.7942 0.048 Uiso 1 1 calc R . .
C15 C 0.3662(5) -0.5028(3) 1.04257(7) 0.0367(6) Uani 1 1 d . . .
C2 C -0.3810(4) -0.4937(3) 0.74502(7) 0.0371(6) Uani 1 1 d . . .
C16 C 0.4738(4) -0.5936(3) 1.07117(7) 0.0413(6) Uani 1 1 d . . .
H16 H 0.6025 -0.6546 1.0658 0.050 Uiso 1 1 calc R . .
C17 C 0.3906(4) -0.5939(3) 1.10774(8) 0.0440(6) Uani 1 1 d . . .
H17 H 0.4620 -0.6565 1.1270 0.053 Uiso 1 1 calc R . .
C11 C 0.4566(4) -0.4100(3) 0.94346(7) 0.0374(6) Uani 1 1 d . . .
H11 H 0.5883 -0.3506 0.9471 0.045 Uiso 1 1 calc R . .
C13 C 0.0660(4) -0.5864(4) 0.93266(7) 0.0407(6) Uani 1 1 d . . .
H13 H -0.0650 -0.6468 0.9291 0.049 Uiso 1 1 calc R . .
N1 N 0.0764(4) -0.4859(3) 0.86435(6) 0.0417(5) Uani 1 1 d . . .
C19 C 0.0924(5) -0.4111(4) 1.08708(7) 0.0458(7) Uani 1 1 d . . .
H19 H -0.0363 -0.3501 1.0924 0.055 Uiso 1 1 calc R . .
C8 C -0.1195(4) -0.5220(3) 0.85717(7) 0.0392(6) Uani 1 1 d . . .
H8 H -0.2100 -0.5590 0.8770 0.047 Uiso 1 1 calc R . .
C18 C 0.2015(5) -0.5014(3) 1.11576(7) 0.0410(6) Uani 1 1 d . . .
O3 O 0.1124(4) -0.4980(3) 1.15177(6) 0.0589(6) Uani 1 1 d . . .
C7 C -0.4997(4) -0.5727(3) 0.77399(8) 0.0434(6) Uani 1 1 d . . .
H7 H -0.6353 -0.6231 0.7690 0.052 Uiso 1 1 calc R . .
C6 C -0.4147(4) -0.5761(4) 0.81046(7) 0.0424(6) Uani 1 1 d . . .
H6 H -0.4967 -0.6256 0.8302 0.051 Uiso 1 1 calc R . .
C1 C -0.6495(5) -0.5653(6) 0.69756(9) 0.0723(10) Uani 1 1 d . . .
H1A H -0.6414 -0.6910 0.7034 0.108 Uiso 1 1 calc R . .
H1B H -0.6749 -0.5498 0.6707 0.108 Uiso 1 1 calc R . .
H1C H -0.7668 -0.5119 0.7117 0.108 Uiso 1 1 calc R . .
C12 C 0.3563(4) -0.4959(3) 0.97378(7) 0.0362(6) Uani 1 1 d . . .
C5 C -0.2092(4) -0.5073(3) 0.81845(7) 0.0365(6) Uani 1 1 d . . .
H1 H 0.196(8) -0.524(5) 1.1658(13) 0.091(16) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C12 1.379(3) . ?
O2 C15 1.390(3) . ?
C10 C11 1.378(3) . ?
C10 C9 1.391(4) . ?
C10 H10 0.9300 . ?
O1 C2 1.371(3) . ?
O1 C1 1.427(4) . ?
C20 C15 1.377(4) . ?
C20 C19 1.382(4) . ?
C20 H20 0.9300 . ?
C14 C13 1.381(3) . ?
C14 C12 1.385(4) . ?
C14 H14 0.9300 . ?
C9 C13 1.390(4) . ?
C9 N1 1.418(3) . ?
C3 C4 1.374(3) . ?
C3 C2 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C15 C16 1.377(4) . ?
C2 C7 1.380(4) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
N1 C8 1.257(3) . ?
C19 C18 1.381(4) . ?
C19 H19 0.9300 . ?
C8 C5 1.466(3) . ?
C8 H8 0.9300 . ?
C18 O3 1.373(3) . ?
O3 H1 0.74(4) . ?
C7 C6 1.378(4) . ?
C7 H7 0.9300 . ?
C6 C5 1.390(4) . ?
C6 H6 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652955
2 PubChem 86058174
