#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100068.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_8100068
loop_
_publ_author_name
'Alagille, D.'
'Baldwin, R. M.'
'Incarvito, C. D.'
'Tamagnan, G.'
_publ_section_title
;
Crystal structure of 2-(3-methoxyphenylethynyl)-6-methyl-pyridine, 
C₁₅H₁₃NO, M-MPEP - a mGluR5 antagonist
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              187
_journal_page_last               188
_journal_volume                  219
_journal_year                    2004
_chemical_formula_iupac          'C15 H13 N O'
_chemical_formula_moiety         'C15 H13 N O'
_chemical_formula_sum            'C15 H13 N O'
_chemical_formula_weight         223.26
_chemical_name_common            M-MPEP
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.986(3)
_cell_length_b                   6.7598(14)
_cell_length_c                   11.415(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1193.5(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.243
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07321(8) -0.67903(17) 0.69123(10) 0.0390(4) Uani 1 4 e d . . .
N1 N 0.36030(9) 0.3249(2) 0.67511(12) 0.0295(4) Uani 1 4 e d . . .
C1 C 0.20127(11) -0.3379(3) 0.49015(15) 0.0327(4) Uani 1 4 e d . . .
H1A H 0.2317 -0.2591 0.4457 0.039 Uiso 1 4 e calc R . .
C2 C 0.15784(11) -0.5037(3) 0.43848(15) 0.0349(4) Uani 1 4 e d . . .
H2A H 0.1583 -0.5384 0.3580 0.042 Uiso 1 4 e calc R . .
C3 C 0.11350(11) -0.6211(3) 0.50131(15) 0.0334(4) Uani 1 4 e d . . .
H3A H 0.0832 -0.7349 0.4641 0.040 Uiso 1 4 e calc R . .
C4 C 0.11351(11) -0.5716(2) 0.61896(14) 0.0298(4) Uani 1 4 e d . . .
C5 C 0.15642(11) -0.4037(2) 0.67179(14) 0.0309(4) Uani 1 4 e d . . .
H5A H 0.1556 -0.3691 0.7522 0.037 Uiso 1 4 e calc R . .
C6 C 0.20070(11) -0.2851(2) 0.60806(14) 0.0292(4) Uani 1 4 e d . . .
C7 C 0.24498(11) -0.1093(3) 0.66221(14) 0.0326(4) Uani 1 4 e d . . .
C8 C 0.28193(11) 0.0399(3) 0.70331(14) 0.0314(4) Uani 1 4 e d . . .
C9 C 0.32618(11) 0.2183(2) 0.75156(14) 0.0289(4) Uani 1 4 e d . . .
C10 C 0.33358(11) 0.2733(3) 0.87108(15) 0.0340(4) Uani 1 4 e d . . .
H10A H 0.3092 0.1942 0.9228 0.041 Uiso 1 4 e calc R . .
C11 C 0.37726(12) 0.4457(3) 0.91278(15) 0.0374(5) Uani 1 4 e d . . .
H11A H 0.3838 0.4869 0.9942 0.045 Uiso 1 4 e calc R . .
C12 C 0.41122(12) 0.5572(3) 0.83499(16) 0.0378(5) Uani 1 4 e d . . .
H12A H 0.4408 0.6772 0.8618 0.045 Uiso 1 4 e calc R . .
C13 C 0.40182(11) 0.4924(3) 0.71690(14) 0.0315(4) Uani 1 4 e d . . .
C14 C 0.02613(12) -0.8502(3) 0.64004(18) 0.0416(5) Uani 1 4 e d . . .
H14A H 0.0007 -0.9129 0.7004 0.062 Uiso 1 4 e calc R . .
H14B H 0.0652 -0.9436 0.6151 0.062 Uiso 1 4 e calc R . .
H14C H -0.0200 -0.8119 0.5694 0.062 Uiso 1 4 e calc R . .
C15 C 0.43900(13) 0.6062(3) 0.62927(17) 0.0451(5) Uani 1 4 e d . . .
H15A H 0.4266 0.5363 0.5516 0.068 Uiso 1 4 e calc R . .
H15B H 0.5017 0.6183 0.6615 0.068 Uiso 1 4 e calc R . .
H15C H 0.4130 0.7383 0.6175 0.068 Uiso 1 4 e 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 C4 1.375(2) . ?
O1 C14 1.423(2) . ?
N1 C13 1.338(2) . ?
N1 C9 1.349(2) . ?
C1 C2 1.371(2) . ?
C1 C6 1.395(2) . ?
C2 C3 1.379(2) . ?
C3 C4 1.384(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.440(2) . ?
C7 C8 1.202(2) . ?
C8 C9 1.436(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.380(2) . ?
C11 C12 1.376(3) . ?
C12 C13 1.389(2) . ?
C13 C15 1.499(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4470947
