#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006617.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_2006617
loop_
_publ_author_name
'Yoshinobu Inouye'
'Tetsuya Yabuuti'
'Takenori Kusumi'
_publ_section_title
;
Conformation of (S,S)-Methyl
(2-Methyl-4-phenylbutanamido)(phenyl)acetate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H23 N O3'
_chemical_formula_weight         325.39
_chemical_melting_point          135.5(5)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.874(6)
_cell_length_b                   5.1010(10)
_cell_length_c                   18.261(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1789.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.208
_refine_ls_R_factor_obs          .0466
_refine_ls_wR_factor_obs         .1107
_[local]_cod_cif_authors_sg_H-M  'C 2'
_[local]_cod_chemical_formula_sum_orig 'C20 H23 N1 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '135--136' was changed to '135.5(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               2006617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0379(9) .0684(15) .0687(12) -.0045(10) .0231(8) -.0216(12)
O2 .0624(12) .0460(12) .090(2) -.0104(10) .0481(12) -.0220(12)
O3 .0467(10) .0328(11) .0629(11) .0013(9) .0212(9) .0015(10)
N1 .0342(9) .0319(11) .0398(10) -.0009(9) .0079(8) .0006(9)
C1 .0430(14) .099(3) .075(2) .005(2) .0316(14) -.016(2)
C2 .0414(12) .0392(14) .0312(10) .0001(12) .0194(9) .0034(11)
C3 .0361(11) .0330(12) .0325(10) -.0001(10) .0131(9) .0033(10)
C4 .0325(10) .0341(13) .0369(11) .0056(10) .0159(9) .0004(10)
C5 .0461(13) .049(2) .0464(13) -.0071(13) .0235(11) -.0006(13)
C6 .061(2) .063(2) .059(2) .001(2) .0402(14) .006(2)
C7 .068(2) .064(2) .0412(13) .010(2) .0316(13) -.0009(15)
C8 .078(2) .056(2) .0446(15) -.016(2) .0246(14) -.0166(15)
C9 .064(2) .046(2) .0446(13) -.0142(15) .0276(12) -.0078(14)
C10 .0366(11) .0390(15) .0320(11) .0025(11) .0161(9) .0025(11)
C11 .0370(11) .0446(15) .0332(11) .0000(12) .0142(9) -.0005(11)
C12 .0398(13) .075(2) .057(2) .001(2) .0225(12) -.008(2)
C13 .0433(13) .056(2) .0334(11) .0062(14) .0124(10) .0037(13)
C14 .0547(15) .073(2) .0405(13) .010(2) .0221(12) .002(2)
C15 .057(2) .057(2) .0423(13) .0121(15) .0268(12) .0047(14)
C16 .099(2) .064(2) .056(2) -.016(2) .045(2) -.004(2)
C17 .120(3) .075(3) .058(2) -.017(3) .046(2) -.018(2)
C18 .116(3) .081(3) .053(2) .015(3) .054(2) .006(2)
C19 .106(3) .090(3) .076(2) -.005(3) .063(2) .012(3)
C20 .078(2) .077(2) .064(2) -.015(2) .041(2) -.008(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .42528(9) .1083(5) .38685(13) .0613(6) Uani d . 1 . O
O2 .34408(11) -.1873(4) .3080(2) .0625(6) Uani d . 1 . O
O3 .19547(9) .5165(4) .25580(12) .0518(5) Uani d . 1 . O
N1 .24138(9) .1110(5) .29285(12) .0416(5) Uani d . 1 . N
H1 .23324(9) -.0548(5) .28759(12) .050 Uiso calc R 1 . H
C1 .47576(14) -.0592(10) .3858(2) .0726(11) Uani d . 1 . C
H1A .5218 .0064 .4263 .109 Uiso calc R 1 . H
H1B .4673 -.0614 .3282 .109 Uiso calc R 1 . H
H1C .4718 -.2339 .4022 .109 Uiso calc R 1 . H
C2 .36091(12) .0175(6) .34525(14) .0374(5) Uani d . 1 . C
C3 .31230(11) .2036(5) .35199(14) .0367(5) Uani d . 1 . C
H3 .31655 .3773 .33239 .044 Uiso calc R 1 . H
C4 .33297(11) .2257(5) .44598(14) .0360(5) Uani d . 1 . C
C5 .30883(13) .0485(6) .4807(2) .0481(6) Uani d . 1 . C
H5 .27893 -.0851 .4458 .058 Uiso calc R 1 . H
C6 .32869(15) .0675(7) .5671(2) .0569(8) Uani d . 1 . C
H6 .31187 -.0529 .5895 .068 Uiso calc R 1 . H
C7 .3729(2) .2626(7) .6195(2) .0566(8) Uani d . 1 . C
H7 .3863 .2744 .6774 .068 Uiso calc R 1 . H
C8 .3973(2) .4405(7) .5858(2) .0642(9) Uani d . 1 . C
H8 .4272 .5738 .6209 .077 Uiso calc R 1 . H
C9 .37714(15) .4210(7) .4991(2) .0524(7) Uani d . 1 . C
H9 .39384 .5422 .4767 .063 Uiso calc R 1 . H
C10 .18855(12) .2779(6) .24647(15) .0372(5) Uani d . 1 . C
C11 .11958(11) .1508(6) .17975(14) .0407(6) Uani d . 1 . C
H11 .12032 -.0315 .19724 .049 Uiso calc R 1 . H
C12 .05996(13) .2930(8) .1776(2) .0592(8) Uani d . 1 . C
H12A .0169 .2054 .1377 .089 Uiso calc R 1 . H
H12B .0576 .4706 .1588 .089 Uiso calc R 1 . H
H12C .0678 .2924 .2348 .089 Uiso calc R 1 . H
C13 .10955(12) .1510(6) .08922(14) .0484(7) Uani d . 1 . C
H13A .06419 .0773 .04740 .058 Uiso calc R 1 . H
H13B .10954 .3312 .07227 .058 Uiso calc R 1 . H
C14 .16403(14) .0001(8) .0835(2) .0580(8) Uani d . 1 . C
H14A .20878 .0856 .1197 .070 Uiso calc R 1 . H
H14B .16787 -.1755 .1061 .070 Uiso calc R 1 . H
C15 .14693(14) -.0181(7) -.0087(2) .0521(7) Uani d . 1 . C
C16 .0998(2) -.1987(8) -.0659(2) .0716(10) Uani d . 1 . C
H16 .0787 -.3127 -.0473 .086 Uiso calc R 1 . H
C17 .0832(2) -.2143(9) -.1509(2) .0855(12) Uani d . 1 . C
H17 .0504 -.3356 -.1892 .103 Uiso calc R 1 . H
C18 .1148(2) -.0521(9) -.1783(2) .0795(11) Uani d . 1 . C
H18 .1043 -.0644 -.2350 .095 Uiso calc R 1 . H
C19 .1614(2) .1271(10) -.1228(2) .0836(12) Uani d . 1 . C
H19 .1829 .2385 -.1416 .100 Uiso calc R 1 . H
C20 .1773(2) .1456(9) -.0382(2) .0710(10) Uani d . 1 . C
H20 .2091 .2710 -.0008 .085 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.321(3) ?
O1 C1 . 1.445(4) ?
O2 C2 . 1.191(3) ?
O3 C10 . 1.228(3) ?
N1 C10 . 1.338(3) ?
N1 C3 . 1.456(3) ?
N1 H1 . .86 ?
C1 H1A . .96 ?
C1 H1B . .96 ?
C1 H1C . .96 ?
C2 C3 . 1.517(4) ?
C3 C4 . 1.517(3) ?
C3 H3 . .98 ?
C4 C9 . 1.375(4) ?
C4 C5 . 1.380(4) ?
C5 C6 . 1.388(4) ?
C5 H5 . .93 ?
C6 C7 . 1.371(5) ?
C6 H6 . .93 ?
C7 C8 . 1.373(5) ?
C7 H7 . .93 ?
C8 C9 . 1.392(4) ?
C8 H8 . .93 ?
C9 H9 . .93 ?
C10 C11 . 1.519(3) ?
C11 C12 . 1.526(4) ?
C11 C13 . 1.541(3) ?
C11 H11 . .98 ?
C12 H12A . .96 ?
C12 H12B . .96 ?
C12 H12C . .96 ?
C13 C14 . 1.516(4) ?
C13 H13A . .97 ?
C13 H13B . .97 ?
C14 C15 . 1.511(4) ?
C14 H14A . .97 ?
C14 H14B . .97 ?
C15 C16 . 1.371(5) ?
C15 C20 . 1.369(5) ?
C16 C17 . 1.385(4) ?
C16 H16 . .93 ?
C17 C18 . 1.360(6) ?
C17 H17 . .93 ?
C18 C19 . 1.351(6) ?
C18 H18 . .93 ?
C19 C20 . 1.386(5) ?
C19 H19 . .93 ?
C20 H20 . .93 ?