#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100498.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_7100498
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         'C15 H17 N O2'
_chemical_formula_sum            'C15 H17 N O2'
_chemical_formula_weight         243.30
_chemical_name_common            4-(4-methoxyphenoxy)-N,N-dimethyl-aniline
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.738(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.046(5)
_cell_length_b                   7.5638(14)
_cell_length_c                   6.3222(12)
_cell_measurement_temperature    298(2)
_cell_volume                     1331.9(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.213
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7100498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
O1 O 0.12770(5) 0.2597(3) 1.0029(2) 0.0659(5) Uani 1 1 d . . .
C1 C -0.00869(9) 0.2445(4) 0.6519(4) 0.0545(7) Uani 1 1 d . . .
C2 C 0.25800(8) 0.2488(3) 0.7567(4) 0.0557(7) Uani 1 1 d . . .
C3 C 0.04784(9) 0.1550(4) 0.9508(4) 0.0572(7) Uani 1 1 d . . .
H3 H 0.0543 0.0913 1.0767 0.069 Uiso 1 1 calc R . .
O2 O 0.30326(6) 0.2530(3) 0.6933(3) 0.0761(6) Uani 1 1 d . . .
C5 C 0.17516(9) 0.1639(4) 0.7271(4) 0.0597(7) Uani 1 1 d . . .
H5 H 0.1492 0.1040 0.6551 0.072 Uiso 1 1 calc R . .
C6 C 0.07342(9) 0.3467(4) 0.6897(4) 0.0603(7) Uani 1 1 d . . .
H6 H 0.0973 0.4143 0.6389 0.072 Uiso 1 1 calc R . .
N1 N -0.05387(9) 0.2357(4) 0.5369(4) 0.0751(7) Uani 1 1 d . . .
C8 C 0.02837(9) 0.3422(4) 0.5802(4) 0.0624(7) Uani 1 1 d . . .
H8 H 0.0223 0.4061 0.4542 0.075 Uiso 1 1 calc R . .
C9 C 0.25197(9) 0.3400(4) 0.9393(4) 0.0605(7) Uani 1 1 d . . .
H9 H 0.2779 0.3998 1.0121 0.073 Uiso 1 1 calc R . .
C10 C 0.20813(9) 0.3440(4) 1.0157(4) 0.0574(7) Uani 1 1 d . . .
H10 H 0.2045 0.4058 1.1400 0.069 Uiso 1 1 calc R . .
C12 C 0.00260(9) 0.1519(4) 0.8417(4) 0.0614(7) Uani 1 1 d . . .
H12 H -0.0212 0.0861 0.8959 0.074 Uiso 1 1 calc R . .
C13 C 0.21965(9) 0.1593(4) 0.6506(4) 0.0616(8) Uani 1 1 d . . .
H13 H 0.2235 0.0958 0.5277 0.074 Uiso 1 1 calc R . .
C14 C 0.16963(8) 0.2569(3) 0.9088(4) 0.0532(7) Uani 1 1 d . . .
C15 C -0.06486(12) 0.3471(5) 0.3558(5) 0.0913(10) Uani 1 1 d . . .
H15A H -0.0607 0.4685 0.3982 0.137 Uiso 1 1 calc R . .
H15B H -0.0975 0.3279 0.2960 0.137 Uiso 1 1 calc R . .
H15C H -0.0438 0.3198 0.2512 0.137 Uiso 1 1 calc R . .
C16 C 0.08340(8) 0.2506(4) 0.8761(4) 0.0532(7) Uani 1 1 d . . .
C17 C 0.31001(10) 0.1644(5) 0.5038(5) 0.0957(11) Uani 1 1 d . . .
H17A H 0.2898 0.2162 0.3872 0.144 Uiso 1 1 calc R . .
H17B H 0.3019 0.0418 0.5164 0.144 Uiso 1 1 calc R . .
H17C H 0.3430 0.1745 0.4784 0.144 Uiso 1 1 calc R . .
C19 C -0.09329(11) 0.1614(5) 0.6310(5) 0.0898(10) Uani 1 1 d . . .
H19A H -0.0855 0.0428 0.6770 0.135 Uiso 1 1 calc R . .
H19B H -0.1213 0.1598 0.5281 0.135 Uiso 1 1 calc R . .
H19C H -0.0995 0.2316 0.7513 0.135 Uiso 1 1 calc R . .
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
O1 C14 1.379(3) . ?
O1 C16 1.399(3) . ?
C1 N1 1.387(3) . ?
C1 C12 1.393(3) . ?
C1 C8 1.394(3) . ?
C2 C9 1.372(4) . ?
C2 O2 1.376(3) . ?
C2 C13 1.377(3) . ?
C3 C16 1.361(3) . ?
C3 C12 1.371(3) . ?
C3 H3 0.9300 . ?
O2 C17 1.405(3) . ?
C5 C14 1.371(3) . ?
C5 C13 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.368(3) . ?
C6 C16 1.385(3) . ?
C6 H6 0.9300 . ?
N1 C15 1.426(4) . ?
N1 C19 1.431(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9300 . ?
C10 C14 1.374(3) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150415
2 PubChem 12815269
