#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013206.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_2013206
loop_
_publ_author_name
'Zabadal Miroslav'
'Heger Dominik'
'Ne\<cas Marek'
'Kl\'an Petr'
_publ_section_title
;
N-(1-Naphthylacetyl)glycine phenacyl ester and phenacyl
(1-naphthylacetoxy)acetate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o77
_journal_page_last               o79
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H18 O5'
_chemical_formula_moiety         'C22 H18 O5'
_chemical_formula_sum            'C22 H18 O5'
_chemical_formula_weight         362.36
_chemical_name_common
;
Phenacyl (1-naphthylacetoxy)acetate
;
_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                 102.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.927(2)
_cell_length_b                   11.413(2)
_cell_length_c                   17.875(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1778.0(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.354
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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_database_code               2013206
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O21 0.20177(10) 0.20181(8) 0.07671(6) 0.0294(2) Uani d . 1 . . O
O17 0.07631(10) 0.36114(7) 0.10469(5) 0.0249(2) Uani d . 1 . . O
O14 -0.03387(10) 0.06219(8) 0.09141(5) 0.0253(2) Uani d . 1 . . O
O20 0.07771(11) 0.37934(8) -0.04304(5) 0.0291(2) Uani d . 1 . . O
O13 0.14173(11) 0.03358(8) 0.20015(5) 0.0325(2) Uani d . 1 . . O
C19 0.17067(14) 0.44126(10) -0.00189(7) 0.0212(3) Uani d . 1 . . C
C12 0.07612(15) -0.00061(11) 0.13881(7) 0.0237(3) Uani d . 1 . . C
C27 0.36278(14) 0.60456(11) 0.01506(7) 0.0215(3) Uani d . 1 . . C
H27A 0.3686 0.6032 0.0687 0.026 Uiso calc R 1 . . H
C16 0.09405(14) 0.24649(11) 0.09478(7) 0.0226(3) Uani d . 1 . . C
C25 0.44048(14) 0.68663(11) -0.09360(8) 0.0249(3) Uani d . 1 . . C
H25A 0.4988 0.7423 -0.1147 0.030 Uiso calc R 1 . . H
C23 0.26109(14) 0.52814(11) -0.11069(7) 0.0239(3) Uani d . 1 . . C
H23A 0.1969 0.4744 -0.1434 0.029 Uiso calc R 1 . . H
C22 0.26760(13) 0.52613(10) -0.03241(7) 0.0203(3) Uani d . 1 . . C
C18 0.18937(14) 0.43551(11) 0.08400(7) 0.0229(3) Uani d . 1 . . C
H18A 0.2929 0.4054 0.1074 0.027 Uiso calc R 1 . . H
H18B 0.1801 0.5153 0.1043 0.027 Uiso calc R 1 . . H
C7 0.22398(15) -0.18940(11) 0.14771(7) 0.0235(3) Uani d . 1 . . C
C1 0.38031(15) -0.16346(11) 0.14962(7) 0.0251(3) Uani d . 1 . . C
C9 0.30239(19) -0.35660(12) 0.22930(8) 0.0351(3) Uani d . 1 . . C
H9A 0.2744 -0.4213 0.2568 0.042 Uiso calc R 1 . . H
C6 0.42717(18) -0.06697(12) 0.11045(8) 0.0334(3) Uani d . 1 . . C
H6A 0.3525 -0.0146 0.0828 0.040 Uiso calc R 1 . . H
C15 -0.04277(15) 0.18251(11) 0.11081(8) 0.0260(3) Uani d . 1 . . C
H15A -0.0450 0.1900 0.1657 0.031 Uiso calc R 1 . . H
H15B -0.1383 0.2172 0.0803 0.031 Uiso calc R 1 . . H
C8 0.18822(17) -0.28402(12) 0.18693(7) 0.0284(3) Uani d . 1 . . C
H8A 0.0835 -0.3012 0.1855 0.034 Uiso calc R 1 . . H
C2 0.49524(16) -0.23851(13) 0.19178(8) 0.0318(3) Uani d . 1 . . C
C24 0.34744(15) 0.60796(11) -0.14101(7) 0.0258(3) Uani d . 1 . . C
H24A 0.3430 0.6089 -0.1946 0.031 Uiso calc R 1 . . H
C11 0.09842(16) -0.11547(11) 0.10185(7) 0.0274(3) Uani d . 1 . . C
H11A 0.0011 -0.1601 0.0934 0.033 Uiso calc R 1 . . H
H11B 0.1217 -0.1000 0.0511 0.033 Uiso calc R 1 . . H
C26 0.44885(14) 0.68438(11) -0.01556(8) 0.0243(3) Uani d . 1 . . C
H26A 0.5139 0.7378 0.0170 0.029 Uiso calc R 1 . . H
C5 0.5789(2) -0.04859(15) 0.11206(10) 0.0477(4) Uani d . 1 . . C
H5A 0.6089 0.0158 0.0850 0.057 Uiso calc R 1 . . H
C10 0.45162(19) -0.33513(13) 0.23132(8) 0.0364(4) Uani d . 1 . . C
H10A 0.5280 -0.3855 0.2596 0.044 Uiso calc R 1 . . H
C4 0.6906(2) -0.12384(16) 0.15323(12) 0.0537(5) Uani d . 1 . . C
H4A 0.7958 -0.1101 0.1537 0.064 Uiso calc R 1 . . H
C3 0.65069(18) -0.21575(16) 0.19223(10) 0.0460(4) Uani d . 1 . . C
H3A 0.7281 -0.2656 0.2203 0.055 Uiso calc R 1 . . H
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
O21 0.0269(5) 0.0227(5) 0.0416(6) 0.0036(4) 0.0137(4) 0.0035(4)
O17 0.0254(5) 0.0194(4) 0.0322(5) -0.0001(4) 0.0114(4) -0.0003(4)
O14 0.0259(5) 0.0210(5) 0.0278(5) -0.0003(4) 0.0034(4) 0.0033(4)
O20 0.0308(5) 0.0235(5) 0.0302(5) -0.0060(4) 0.0003(4) -0.0015(4)
O13 0.0450(6) 0.0270(5) 0.0227(5) 0.0055(4) 0.0013(4) -0.0016(4)
C19 0.0207(6) 0.0156(6) 0.0261(6) 0.0040(5) 0.0026(5) -0.0014(5)
C12 0.0262(7) 0.0231(6) 0.0224(7) -0.0011(5) 0.0063(5) 0.0037(5)
C27 0.0237(6) 0.0197(6) 0.0210(6) 0.0024(5) 0.0045(5) -0.0015(5)
C16 0.0253(7) 0.0210(6) 0.0214(6) 0.0024(5) 0.0046(5) 0.0037(5)
C25 0.0219(6) 0.0225(6) 0.0313(7) 0.0035(5) 0.0078(5) 0.0055(5)
C23 0.0241(6) 0.0230(6) 0.0230(6) 0.0022(5) 0.0012(5) -0.0025(5)
C22 0.0196(6) 0.0171(6) 0.0236(6) 0.0046(5) 0.0037(5) -0.0002(5)
C18 0.0232(6) 0.0181(6) 0.0281(7) -0.0027(5) 0.0072(5) -0.0008(5)
C7 0.0322(7) 0.0200(6) 0.0180(6) 0.0002(5) 0.0045(5) -0.0052(5)
C1 0.0323(7) 0.0217(6) 0.0217(6) -0.0005(5) 0.0070(5) -0.0087(5)
C9 0.0617(10) 0.0217(7) 0.0214(7) 0.0009(7) 0.0078(6) -0.0006(5)
C6 0.0452(8) 0.0246(7) 0.0344(8) -0.0048(6) 0.0170(7) -0.0092(6)
C15 0.0254(7) 0.0212(6) 0.0326(7) 0.0018(5) 0.0086(5) 0.0027(5)
C8 0.0398(8) 0.0237(7) 0.0225(6) -0.0034(6) 0.0083(6) -0.0047(5)
C2 0.0341(8) 0.0304(7) 0.0286(7) 0.0048(6) 0.0016(6) -0.0144(6)
C24 0.0270(7) 0.0288(7) 0.0221(6) 0.0056(6) 0.0061(5) 0.0036(5)
C11 0.0309(7) 0.0256(7) 0.0240(7) 0.0004(6) 0.0024(5) -0.0023(5)
C26 0.0227(6) 0.0195(6) 0.0298(7) 0.0003(5) 0.0039(5) -0.0014(5)
C5 0.0556(10) 0.0358(9) 0.0615(11) -0.0196(8) 0.0344(9) -0.0226(8)
C10 0.0513(9) 0.0282(7) 0.0248(7) 0.0135(7) -0.0027(6) -0.0056(6)
C4 0.0365(9) 0.0492(11) 0.0808(13) -0.0103(8) 0.0242(9) -0.0328(10)
C3 0.0335(8) 0.0449(10) 0.0561(10) 0.0056(7) 0.0023(7) -0.0262(8)
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
O21 C16 . 1.1930(16) ?
O17 C16 . 1.3345(16) ?
O17 C18 . 1.4274(15) ?
O14 C12 . 1.3548(16) ?
O14 C15 . 1.4227(16) ?
O20 C19 . 1.2103(15) ?
O13 C12 . 1.1914(16) ?
C19 C22 . 1.4795(18) ?
C19 C18 . 1.5095(18) ?
C12 C11 . 1.5005(18) ?
C27 C26 . 1.3790(18) ?
C27 C22 . 1.3896(17) ?
C27 H27A . 0.9500 ?
C16 C15 . 1.5029(18) ?
C25 C26 . 1.3809(19) ?
C25 C24 . 1.3818(19) ?
C25 H25A . 0.9500 ?
C23 C24 . 1.3779(19) ?
C23 C22 . 1.3880(18) ?
C23 H23A . 0.9500 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C7 C8 . 1.3626(18) ?
C7 C1 . 1.4198(19) ?
C7 C11 . 1.4975(18) ?
C1 C6 . 1.4159(19) ?
C1 C2 . 1.4211(19) ?
C9 C10 . 1.347(2) ?
C9 C8 . 1.402(2) ?
C9 H9A . 0.9500 ?
C6 C5 . 1.365(2) ?
C6 H6A . 0.9500 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C8 H8A . 0.9500 ?
C2 C10 . 1.409(2) ?
C2 C3 . 1.410(2) ?
C24 H24A . 0.9500 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C26 H26A . 0.9500 ?
C5 C4 . 1.399(3) ?
C5 H5A . 0.9500 ?
C10 H10A . 0.9500 ?
C4 C3 . 1.349(3) ?
C4 H4A . 0.9500 ?
C3 H3A . 0.9500 ?