#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020467.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_4020467
loop_
_publ_author_name
'Pranjal K. Baruah'
'Rajesh Gonnade'
'Usha D. Phalgune'
'Gangadhar J. Sanjayan'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6461
_journal_page_last               6467
_journal_paper_doi               10.1021/jo0508705
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C31 H42 N4 O3'
_chemical_formula_sum            'C31 H42 N4 O3'
_chemical_formula_weight         518.69
_chemical_melting_point          345.5(5)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.717(11)
_cell_angle_beta                 91.918(11)
_cell_angle_gamma                95.011(11)
_cell_formula_units_Z            2
_cell_length_a                   6.467(4)
_cell_length_b                   13.910(8)
_cell_length_c                   16.488(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1476.6(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '345-346' was changed to '345.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.1379(2) 0.79124(12) 1.16959(10) 0.0567(5) Uani 1 1 d . . .
O2 O 0.7470(2) 0.63051(12) 1.17227(10) 0.0548(5) Uani 1 1 d . . .
O3 O -0.0512(2) 0.64403(12) 0.94926(10) 0.0522(5) Uani 1 1 d . . .
N1 N 0.4959(3) 0.59214(13) 1.07646(11) 0.0387(5) Uani 1 1 d . . .
C2 C 0.3136(4) 0.61193(16) 1.04542(14) 0.0360(6) Uani 1 1 d . . .
N3 N 0.1905(3) 0.67539(13) 1.07814(11) 0.0420(5) Uani 1 1 d . . .
H3 H 0.0657 0.6766 1.0587 0.050 Uiso 1 1 calc R . .
C4 C 0.2564(4) 0.73819(18) 1.14125(15) 0.0451(6) Uani 1 1 d . . .
C5 C 0.4848(4) 0.74051(17) 1.16571(15) 0.0457(7) Uani 1 1 d . . .
C6 C 0.5810(4) 0.64911(17) 1.13890(15) 0.0427(6) Uani 1 1 d . . .
C7 C 0.5223(4) 0.75940(19) 1.25686(15) 0.0565(8) Uani 1 1 d . . .
H7A H 0.6710 0.7662 1.2683 0.068 Uiso 1 1 calc R . .
H7B H 0.4697 0.8206 1.2704 0.068 Uiso 1 1 calc R . .
C8 C 0.4259(4) 0.6838(2) 1.31219(16) 0.0522(7) Uani 1 1 d . . .
C9 C 0.2290(5) 0.6906(2) 1.34211(17) 0.0628(8) Uani 1 1 d . . .
H9 H 0.1539 0.7415 1.3258 0.075 Uiso 1 1 calc R . .
C10 C 0.1418(5) 0.6240(3) 1.39522(17) 0.0715(9) Uani 1 1 d . . .
H10 H 0.0100 0.6309 1.4142 0.086 Uiso 1 1 calc R . .
C11 C 0.2475(6) 0.5480(2) 1.42028(18) 0.0788(10) Uani 1 1 d . . .
H11 H 0.1895 0.5032 1.4563 0.095 Uiso 1 1 calc R . .
C12 C 0.4422(6) 0.5395(2) 1.39079(18) 0.0796(10) Uani 1 1 d . . .
H12 H 0.5150 0.4878 1.4068 0.095 Uiso 1 1 calc R . .
C13 C 0.5313(5) 0.6057(2) 1.33817(17) 0.0678(9) Uani 1 1 d . . .
H13 H 0.6634 0.5984 1.3197 0.081 Uiso 1 1 calc R . .
C14 C 0.5923(4) 0.82970(18) 1.11860(17) 0.0604(8) Uani 1 1 d . . .
H14A H 0.5719 0.8884 1.1486 0.072 Uiso 1 1 calc R . .
H14B H 0.7405 0.8235 1.1185 0.072 Uiso 1 1 calc R . .
C15 C 0.5151(4) 0.84064(19) 1.03229(18) 0.0541(7) Uani 1 1 d . . .
C16 C 0.5974(5) 0.7932(2) 0.9683(2) 0.0745(9) Uani 1 1 d . . .
H16 H 0.7100 0.7571 0.9777 0.089 Uiso 1 1 calc R . .
C17 C 0.5132(7) 0.7993(3) 0.8903(2) 0.0943(12) Uani 1 1 d . . .
H17 H 0.5699 0.7669 0.8478 0.113 Uiso 1 1 calc R . .
C18 C 0.3485(6) 0.8519(3) 0.8751(2) 0.0921(11) Uani 1 1 d . . .
H18 H 0.2920 0.8548 0.8226 0.110 Uiso 1 1 calc R . .
C19 C 0.2672(5) 0.9002(2) 0.9370(2) 0.0791(10) Uani 1 1 d . . .
H19 H 0.1557 0.9368 0.9270 0.095 Uiso 1 1 calc R . .
C20 C 0.3507(4) 0.89491(19) 1.0148(2) 0.0640(8) Uani 1 1 d . . .
H20 H 0.2948 0.9288 1.0565 0.077 Uiso 1 1 calc R . .
N21 N 0.2407(3) 0.56362(13) 0.97765(11) 0.0387(5) Uani 1 1 d . . .
H21 H 0.3070 0.5159 0.9625 0.046 Uiso 1 1 calc R . .
C22 C 0.0659(4) 0.58369(18) 0.92897(15) 0.0404(6) Uani 1 1 d . . .
N23 N 0.0427(3) 0.53267(13) 0.86024(11) 0.0428(5) Uani 1 1 d . . .
H23 H 0.1257 0.4891 0.8509 0.051 Uiso 1 1 calc R . .
C24 C -0.1215(4) 0.54906(18) 0.80011(14) 0.0493(7) Uani 1 1 d . . .
H24A H -0.2493 0.5566 0.8278 0.059 Uiso 1 1 calc R . .
H24B H -0.1450 0.4929 0.7644 0.059 Uiso 1 1 calc R . .
C25 C -0.0686(4) 0.63824(19) 0.74927(15) 0.0526(7) Uani 1 1 d . . .
H25A H -0.1814 0.6444 0.7100 0.063 Uiso 1 1 calc R . .
H25B H -0.0591 0.6948 0.7846 0.063 Uiso 1 1 calc R . .
C26 C 0.1326(4) 0.63698(19) 0.70436(15) 0.0539(7) Uani 1 1 d . . .
H26A H 0.1266 0.5788 0.6711 0.065 Uiso 1 1 calc R . .
H26B H 0.2470 0.6347 0.7437 0.065 Uiso 1 1 calc R . .
C27 C 0.1758(4) 0.72431(19) 0.65046(15) 0.0566(7) Uani 1 1 d . . .
H27A H 0.0658 0.7240 0.6090 0.068 Uiso 1 1 calc R . .
H27B H 0.1720 0.7825 0.6832 0.068 Uiso 1 1 calc R . .
C28 C 0.3834(4) 0.72746(18) 0.60950(15) 0.0544(7) Uani 1 1 d . . .
H28A H 0.4928 0.7268 0.6512 0.065 Uiso 1 1 calc R . .
H28B H 0.3862 0.6693 0.5766 0.065 Uiso 1 1 calc R . .
C29 C 0.4309(4) 0.81397(18) 0.55632(15) 0.0513(7) Uani 1 1 d . . .
H29A H 0.4317 0.8722 0.5894 0.062 Uiso 1 1 calc R . .
H29B H 0.3203 0.8155 0.5153 0.062 Uiso 1 1 calc R . .
C30 C 0.6365(4) 0.81483(18) 0.51444(14) 0.0509(7) Uani 1 1 d . . .
H30A H 0.7475 0.8162 0.5556 0.061 Uiso 1 1 calc R . .
H30B H 0.6381 0.7552 0.4835 0.061 Uiso 1 1 calc R . .
C31 C 0.6815(4) 0.89879(18) 0.45803(14) 0.0497(7) Uani 1 1 d . . .
H31A H 0.5702 0.8978 0.4171 0.060 Uiso 1 1 calc R . .
H31B H 0.6812 0.9585 0.4891 0.060 Uiso 1 1 calc R . .
C32 C 0.8859(4) 0.89889(18) 0.41594(14) 0.0492(7) Uani 1 1 d . . .
H32A H 0.9974 0.9026 0.4570 0.059 Uiso 1 1 calc R . .
H32B H 0.8885 0.8379 0.3870 0.059 Uiso 1 1 calc R . .
C33 C 0.9292(4) 0.97970(19) 0.35674(15) 0.0547(7) Uani 1 1 d . . .
H33A H 0.8186 0.9758 0.3153 0.066 Uiso 1 1 calc R . .
H33B H 0.9263 1.0409 0.3854 0.066 Uiso 1 1 calc R . .
C34 C 1.1346(4) 0.9786(2) 0.31586(16) 0.0642(8) Uani 1 1 d . . .
H34A H 1.2447 0.9833 0.3575 0.077 Uiso 1 1 calc R . .
H34B H 1.1379 0.9168 0.2883 0.077 Uiso 1 1 calc R . .
C35 C 1.1803(5) 1.0567(3) 0.25590(19) 0.1001(12) Uani 1 1 d . . .
H35A H 1.0739 1.0523 0.2137 0.150 Uiso 1 1 calc R . .
H35B H 1.3124 1.0494 0.2327 0.150 Uiso 1 1 calc R . .
H35C H 1.1841 1.1184 0.2828 0.150 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 C4 1.210(3) . ?
O2 C6 1.239(3) . ?
O3 C22 1.229(3) . ?
N1 C2 1.322(3) . ?
N1 C6 1.362(3) . ?
C2 N21 1.346(3) . ?
C2 N3 1.358(3) . ?
N3 C4 1.382(3) . ?
C4 C5 1.516(3) . ?
C5 C6 1.530(3) . ?
C5 C7 1.530(3) . ?
C5 C14 1.592(3) . ?
C7 C8 1.508(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.396(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.376(4) . ?
C14 C15 1.506(4) . ?
C15 C20 1.381(3) . ?
C15 C16 1.383(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.363(4) . ?
C18 C19 1.361(4) . ?
C19 C20 1.379(4) . ?
N21 C22 1.415(3) . ?
C22 N23 1.327(3) . ?
N23 C24 1.463(3) . ?
C24 C25 1.527(3) . ?
C25 C26 1.519(3) . ?
C26 C27 1.526(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.514(3) . ?
C29 C30 1.518(3) . ?
C30 C31 1.517(3) . ?
C31 C32 1.513(3) . ?
C32 C33 1.512(3) . ?
C33 C34 1.511(3) . ?
C34 C35 1.495(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9595897
