#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020483.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_4020483
loop_
_publ_author_name
'Jye-Shane Yang'
'Yan-Duo Lin'
'Ya-Ho Chang'
'Shin-Shin Wang'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6066
_journal_page_last               6073
_journal_paper_doi               10.1021/jo0509049
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H17 N3'
_chemical_formula_weight         275.35
_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                 97.140(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0747(12)
_cell_length_b                   14.7392(18)
_cell_length_c                   10.1360(12)
_cell_measurement_temperature    297(2)
_cell_volume                     1493.5(3)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.225
_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      'P 21/c'
_cod_database_code               4020483
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.12663(11) 0.16114(8) 0.86386(11) 0.0483(3) Uani 1 1 d . . .
N2 N 0.32801(13) 0.08580(8) 0.85182(12) 0.0593(4) Uani 1 1 d . . .
N3 N 0.13599(13) 0.31575(9) 0.90385(13) 0.0625(4) Uani 1 1 d . . .
C1 C 0.19463(15) 0.08076(10) 0.84287(13) 0.0448(4) Uani 1 1 d . . .
C2 C 0.12575(15) -0.00018(10) 0.81896(15) 0.0563(4) Uani 1 1 d . . .
C3 C 0.19700(19) -0.07796(11) 0.80458(16) 0.0672(5) Uani 1 1 d . . .
C4 C 0.3335(2) -0.07437(12) 0.81426(17) 0.0735(5) Uani 1 1 d . . .
C5 C 0.39420(16) 0.00815(12) 0.83667(17) 0.0699(5) Uani 1 1 d . . .
C6 C 0.17360(14) 0.24761(10) 0.83146(14) 0.0462(4) Uani 1 1 d . . .
C7 C 0.24630(15) 0.26003(11) 0.72500(15) 0.0558(4) Uani 1 1 d . . .
C8 C 0.28241(16) 0.34706(12) 0.69501(16) 0.0667(5) Uani 1 1 d . . .
C9 C 0.24556(18) 0.41792(11) 0.7706(2) 0.0767(5) Uani 1 1 d . . .
C10 C 0.17345(18) 0.39935(11) 0.8720(2) 0.0758(5) Uani 1 1 d . . .
C11 C -0.00380(14) 0.15693(10) 0.91286(14) 0.0515(4) Uani 1 1 d . . .
C12 C -0.12293(14) 0.16005(9) 0.80605(14) 0.0424(4) Uani 1 1 d . . .
C13 C -0.11126(14) 0.15244(9) 0.67181(15) 0.0500(4) Uani 1 1 d . . .
C14 C -0.22407(16) 0.15209(10) 0.57809(14) 0.0542(4) Uani 1 1 d . . .
C15 C -0.35148(15) 0.15970(10) 0.61480(15) 0.0546(4) Uani 1 1 d . . .
C16 C -0.36249(15) 0.16886(10) 0.74935(16) 0.0544(4) Uani 1 1 d . . .
C17 C -0.25047(15) 0.16859(9) 0.84298(14) 0.0486(4) Uani 1 1 d . . .
C18 C -0.47215(17) 0.15551(14) 0.51395(18) 0.0968(7) Uani 1 1 d . . .
H2A H 0.0340 -0.0011 0.8067 0.080 Uiso 1 1 d . . .
H3A H 0.1473 -0.1335 0.7892 0.080 Uiso 1 1 d . . .
H4A H 0.3881 -0.1259 0.8074 0.080 Uiso 1 1 d . . .
H5A H 0.4916 0.0136 0.8481 0.080 Uiso 1 1 d . . .
H7A H 0.2684 0.2104 0.6699 0.080 Uiso 1 1 d . . .
H8A H 0.3315 0.3545 0.6145 0.080 Uiso 1 1 d . . .
H9A H 0.2678 0.4789 0.7558 0.080 Uiso 1 1 d . . .
H10A H 0.1442 0.4482 0.9326 0.080 Uiso 1 1 d . . .
H11A H -0.0069 0.2055 0.9735 0.080 Uiso 1 1 d . . .
H11B H -0.0074 0.0996 0.9643 0.080 Uiso 1 1 d . . .
H13A H -0.0215 0.1471 0.6427 0.080 Uiso 1 1 d . . .
H14A H -0.2134 0.1438 0.4867 0.080 Uiso 1 1 d . . .
H16A H -0.4504 0.1740 0.7758 0.080 Uiso 1 1 d . . .
H17A H -0.2608 0.1719 0.9397 0.080 Uiso 1 1 d . . .
H18A H -0.4543 0.1547 0.4304 0.080 Uiso 1 1 d . . .
H18B H -0.5420 0.1314 0.5473 0.080 Uiso 1 1 d . . .
H18C H -0.5138 0.2079 0.4995 0.080 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
N1 C1 1.3980(16) . ?
N1 C6 1.4125(16) . ?
N1 C11 1.4626(17) . ?
N2 C1 1.3377(16) . ?
N2 C5 1.3431(19) . ?
N3 C6 1.3265(16) . ?
N3 C10 1.3398(19) . ?
C1 C2 1.3863(18) . ?
C2 C3 1.370(2) . ?
C3 C4 1.367(2) . ?
C4 C5 1.368(2) . ?
C6 C7 1.3896(18) . ?
C7 C8 1.377(2) . ?
C8 C9 1.374(2) . ?
C9 C10 1.358(2) . ?
C11 C12 1.5139(19) . ?
C12 C13 1.3848(18) . ?
C12 C17 1.3880(18) . ?
C13 C14 1.3878(19) . ?
C14 C15 1.3847(19) . ?
C15 C16 1.3885(19) . ?
C15 C18 1.489(2) . ?
C16 C17 1.381(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9566617
