#------------------------------------------------------------------------------
#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000857.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000857
loop_
_publ_author_name
'Rodier, N.'
'Cense, J.-M.'
'Robert, J.-M.'
'Le Baut, G.'
_publ_section_title
;
 N-(4,6-Diméthylpyridin-2-yl)(1-méthylindol-2-yl)carboxamide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1148
_journal_page_last               1150
_journal_paper_doi               10.1107/S0108270191013732
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C17 H17 N3 O'
_chemical_formula_weight         279.3
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3847(8)
_cell_length_b                   10.2340(10)
_cell_length_c                   22.251(3)
_cell_volume                     1453.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             592
_cod_data_source_file            pa0257.cif
_cod_data_source_block           pa0257a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1453.9(5)
_cod_original_formula_sum        'C17 H17 N3 O1'
_cod_database_code               2000857
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .6964(5) .1835(3) .89130(10)
C(2) .6089(5) .0768(3) .9147(2)
C(3) .6902(6) .0085(4) .9628(2)
C(4) .8768(6) .0540(4) .9876(2)
C(5) .9678(6) .1649(4) .9639(2)
C(6) .8751(6) .2261(4) .9156(2)
N(7) .4234(5) .0426(3) .88460(10)
C(8) .3011(6) -.0643(4) .8922(2)
C(9) .1215(6) -.0696(4) .8505(2)
N(10) -.0271(5) -.1692(3) .85360(10)
C(11) -.1722(6) -.1494(4) .8092(2)
C(12) -.3490(7) -.2218(4) .7942(2)
C(13) -.4668(8) -.1802(5) .7465(2)
C(14) -.4160(7) -.0672(5) .7145(2)
C(15) -.2419(7) .0072(5) .7293(2)
C(16) -.1167(6) -.0358(4) .7773(2)
C(17) .0705(6) .0122(4) .8040(2)
C(18) .9728(8) .3430(4) .8864(2)
C(19) .9774(8) -.0157(4) 1.0400(2)
O(20) .3350(5) -.1463(3) .93040(10)
C(21) -.0506(7) -.2709(4) .8993(2)
H(3) .622 -.074 .978
H(5) 1.097 .196 .984
H(7) .404 .102 .851
H(12) -.396 -.298 .820
H(13) -.612 -.226 .736
H(14) -.507 -.039 .682
H(15) -.199 .101 .707
H(17) .163 .089 .794
H(18) 1.076 .306 .856
H'(18) .865 .396 .866
H"(18) 1.019 .413 .912
H(19) .924 -.095 1.045
H'(19) 1.101 -.047 1.027
H"(19) .956 .039 1.071
H(21) -.109 -.339 .881
H'(21) -.037 -.236 .941
H"(21) .108 -.315 .906
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.333(4)
N(1) C(6) 1.336(5)
C(2) C(3) 1.380(5)
C(2) N(7) 1.405(4)
C(3) C(4) 1.393(5)
C(4) C(5) 1.380(5)
C(4) C(19) 1.510(5)
C(5) C(6) 1.377(5)
C(6) C(18) 1.498(6)
N(7) C(8) 1.355(5)
C(8) C(9) 1.477(5)
C(8) O(20) 1.213(5)
C(9) N(10) 1.394(5)
C(9) C(17) 1.369(5)
N(10) C(11) 1.370(5)
N(10) C(21) 1.462(5)
C(11) C(12) 1.390(6)
C(11) C(16) 1.407(5)
C(12) C(13) 1.370(6)
C(13) C(14) 1.396(7)
C(14) C(15) 1.387(6)
C(15) C(16) 1.404(5)
C(16) C(17) 1.423(5)
C(3) H(3) 1.01
C(5) H(5) 0.99
N(7) H(7) 0.96
C(12) H(12) 1.02
C(13) H(13) 1.06
C(14) H(14) 0.97
C(15) H(15) 1.12
C(17) H(17) 1.01
C(18) H'(18) 0.99
C(18) H"(18) 0.96
C(19) H(19) 0.89
C(19) H'(19) 0.90
C(19) H"(19) 0.90
C(21) H(21) 0.89
C(21) H'(21) 1.00
C(21) H"(21) 1.12
