#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020586.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_4020586
loop_
_publ_author_name
'Takehiko Iida'
'Hiroki Satoh'
'Kenji Maeda'
'Yuhei Yamamoto'
'Ken-ichi Asakawa'
'Naotaka Sawada'
'Toshihiro Wada'
'Chie Kadowaki'
'Takahiro Itoh'
'Toshiaki Mase'
'Steven A. Weissman'
'Dave Tschaen'
'Shane Krska'
'R. P. Volante'
_publ_section_title
;
 Practical Synthesis of a Neuropeptide Y Antagonist
 via Stereoselective Addition to a Ketene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9222
_journal_page_last               9229
_journal_paper_doi               10.1021/jo0512709
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C15 H17 N O4'
_chemical_formula_sum            'C15 H17 N O4'
_chemical_formula_weight         275.30
_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                 98.235(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.034(2)
_cell_length_b                   12.941(4)
_cell_length_c                   15.164(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1366.0(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.339
_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               4020586
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
O2 O 0.24528(14) 0.09569(7) 1.05452(6) 0.0429(3) Uani 1 1 d . . .
O4 O 0.66550(16) 0.31201(8) 0.85658(7) 0.0539(3) Uani 1 1 d . . .
O1 O 0.12622(17) 0.03171(8) 1.17247(8) 0.0603(4) Uani 1 1 d . . .
C6 C 0.11558(18) 0.26084(10) 1.05164(9) 0.0342(3) Uani 1 1 d . . .
C7 C 0.24641(18) 0.19459(10) 1.00602(8) 0.0340(3) Uani 1 1 d . . .
C2 C 0.05926(18) 0.20754(10) 1.12176(9) 0.0354(3) Uani 1 1 d . . .
N1 N -0.0597(2) 0.40797(10) 1.08827(9) 0.0539(4) Uani 1 1 d . . .
C10 C 0.5149(2) 0.15096(11) 0.87551(9) 0.0398(3) Uani 1 1 d . . .
H10 H 0.5972 0.0990 0.8530 0.048 Uiso 1 1 calc R . .
C9 C 0.5867(2) 0.16539(12) 0.97494(9) 0.0412(4) Uani 1 1 d . . .
H9A H 0.5971 0.0984 1.0039 0.049 Uiso 1 1 calc R . .
H9B H 0.7137 0.1962 0.9822 0.049 Uiso 1 1 calc R . .
C8 C 0.45266(19) 0.23393(11) 1.01981(9) 0.0376(3) Uani 1 1 d . . .
H8A H 0.4988 0.2372 1.0832 0.045 Uiso 1 1 calc R . .
H8B H 0.4553 0.3034 0.9960 0.045 Uiso 1 1 calc R . .
C5 C 0.0512(2) 0.36102(11) 1.03592(10) 0.0442(4) Uani 1 1 d . . .
H5 H 0.0862 0.3968 0.9875 0.053 Uiso 1 1 calc R . .
C11 C 0.3099(2) 0.10816(11) 0.86251(9) 0.0427(4) Uani 1 1 d . . .
H11A H 0.2627 0.1043 0.7993 0.051 Uiso 1 1 calc R . .
H11B H 0.3113 0.0387 0.8866 0.051 Uiso 1 1 calc R . .
O3 O 0.4280(2) 0.26526(11) 0.75232(8) 0.0791(5) Uani 1 1 d . . .
C1 C 0.1415(2) 0.10292(11) 1.12318(9) 0.0414(4) Uani 1 1 d . . .
C3 C -0.0553(2) 0.25416(12) 1.17685(10) 0.0451(4) Uani 1 1 d . . .
H3 H -0.0948 0.2193 1.2247 0.054 Uiso 1 1 calc R . .
C12 C 0.1743(2) 0.17482(11) 0.90789(9) 0.0404(4) Uani 1 1 d . . .
H12A H 0.0500 0.1411 0.9027 0.048 Uiso 1 1 calc R . .
H12B H 0.1567 0.2406 0.8771 0.048 Uiso 1 1 calc R . .
C13 C 0.5263(2) 0.24772(11) 0.82100(9) 0.0412(4) Uani 1 1 d . . .
C4 C -0.1081(2) 0.35499(13) 1.15723(11) 0.0527(4) Uani 1 1 d . . .
H4 H -0.1824 0.3884 1.1945 0.063 Uiso 1 1 calc R . .
C14 C 0.6728(3) 0.41415(13) 0.81679(13) 0.0610(5) Uani 1 1 d . . .
H14A H 0.6265 0.4103 0.7535 0.073 Uiso 1 1 calc R . .
H14B H 0.8046 0.4385 0.8242 0.073 Uiso 1 1 calc R . .
C15 C 0.5530(3) 0.48741(15) 0.85966(15) 0.0752(6) Uani 1 1 d . . .
H15A H 0.4203 0.4681 0.8456 0.113 Uiso 1 1 calc R . .
H15B H 0.5706 0.5560 0.8381 0.113 Uiso 1 1 calc R . .
H15C H 0.5903 0.4856 0.9231 0.113 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
O2 C1 1.3578(17) . ?
O2 C7 1.4766(16) . ?
O4 C13 1.3380(19) . ?
O4 C14 1.4569(19) . ?
O1 C1 1.2010(16) . ?
C6 C2 1.3726(18) . ?
C6 C5 1.383(2) . ?
C6 C7 1.4977(18) . ?
C7 C8 1.5234(19) . ?
C7 C12 1.5233(19) . ?
C2 C3 1.3799(19) . ?
C2 C1 1.471(2) . ?
N1 C4 1.335(2) . ?
N1 C5 1.3364(19) . ?
C10 C13 1.509(2) . ?
C10 C9 1.531(2) . ?
C10 C11 1.531(2) . ?
C10 H10 0.9800 . ?
C9 C8 1.5240(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C11 C12 1.522(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O3 C13 1.1866(18) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4 0.9300 . ?
C14 C15 1.479(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8509059
