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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002066
loop_
_publ_author_name
'Soriano-Garc\'ia, M.'
_publ_section_title
;
 Refinement of the structure of
 <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              96
_journal_page_last               97
_journal_paper_doi               10.1107/S0108270192004724
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H19 N O5'
_chemical_formula_weight         269.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3830(10)
_cell_length_b                   13.134(5)
_cell_length_c                   14.510
_cell_volume                     1407.0(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.778
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             576
_cod_data_source_file            ka1001.cif
_cod_data_source_block           ka1001a
_cod_original_cell_volume        1407(2)
_cod_original_formula_sum        'C13 H19 N1 O5'
_cod_database_code               2002066
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .2730(5) .9809(3) .8387(2) .0440(10)
O(1) -.0289(6) 1.4403(3) .8228(2) .0660(10)
O(2) .2151(7) .7969(2) .9254(2) .0730(10)
O(3) .1893(5) .8726(2) 1.0611(2) .0600(10)
O(4) .5654(4) .9654(3) .8800(2) .0600(10)
O(5) .1449(5) .5733(2) .9340(2) .0650(10)
C(1) -.0140(7) 1.3416(3) .8542(3) .0490(10)
C(2) .0876(7) 1.3146(3) .9298(3) .0510(10)
C(3) .0975(7) 1.2139(3) .9561(3) .0530(10)
C(4) .0057(6) 1.1374(3) .9088(3) .0430(10)
C(5) -.0987(7) 1.1666(3) .8345(3) .058(2)
C(6) -.1089(7) 1.2669(3) .8062(3) .060(2)
C(7) .0170(6) 1.0259(3) .9386(3) .0490(10)
C(8) .2055(6) .9804(3) .9328(3) .0410(10)
C(9) .2053(6) .8728(3) .9709(3) .0450(10)
C(10) .1854(11) .7742(4) 1.1083(3) .074(2)
C(11) .1665(17) .7861(5) 1.2026(4) .127(4)
C(12) .4491(6) .9697(3) .8198(3) .0500(10)
C(13) .5000(9) .9619(4) .7195(3) .070(2)
H(1) .180(8) .972(4) .795(4) ?
H(1a) .025(8) 1.474(4) .849(4) ?
H(5a) .111(7) .562(4) .991(4) ?
H(5b) .127(7) .628(4) .933(3) ?
H(2) .1514 1.3657 .9642 ?
H(3) .1699 1.1959 1.0086 ?
H(5) -.1662 1.1159 .8015 ?
H(6) -.1812 1.2850 .7538 ?
H(7a) -.0620 .9868 .8998 ?
H(7b) -.0235 1.0212 1.0014 ?
H(8) .2850 1.0219 .9693 ?
H(10a) .2964 .7386 1.0960 ?
H(10b) .0852 .7351 1.0854 ?
H(11a) .2387 .8426 1.2228 ?
H(11b) .2060 .7252 1.2332 ?
H(11c) .0416 .7987 1.2171 ?
H(13a) .5075 1.0289 .6933 ?
H(13b) .4097 .9231 .6873 ?
H(13c) .6152 .9285 .7139 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(8) N(1) C(12) 121.8(4)
O(1) C(1) C(2) 123.3(4)
C(2) C(1) C(6) 119.4(4)
C(2) C(3) C(4) 122.1(4)
C(3) C(4) C(7) 121.7(4)
C(4) C(5) C(6) 121.8(4)
C(4) C(7) C(8) 114.3(4)
N(1) C(8) C(9) 110.3(3)
O(2) C(9) O(3) 123.6(4)
O(3) C(9) C(8) 111.4(3)
N(1) C(12) O(4) 122.7(4)
O(4) C(12) C(13) 120.7(4)
C(9) O(3) C(10) 118.0(3)
O(1) C(1) C(6) 117.3(4)
C(1) C(2) C(3) 119.8(4)
C(3) C(4) C(5) 117.1(4)
C(5) C(4) C(7) 121.2(4)
C(1) C(6) C(5) 119.8(4)
N(1) C(8) C(7) 111.5(3)
C(7) C(8) C(9) 110.2(3)
O(2) C(9) C(8) 125.0(4)
O(3) C(10) C(11) 111.4(4)
N(1) C(12) C(13) 116.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(8) 1.453(5)
O(1) C(1) 1.378(5)
O(3) C(9) 1.314(5)
O(4) C(12) 1.226(6)
C(1) C(6) 1.392(6)
C(3) C(4) 1.393(6)
C(4) C(7) 1.528(6)
C(7) C(8) 1.517(6)
C(10) C(11) 1.384(8)
N(1) C(12) 1.337(6)
O(2) C(9) 1.197(5)
O(3) C(10) 1.464(5)
C(1) C(2) 1.376(6)
C(2) C(3) 1.378(6)
C(4) C(5) 1.380(6)
C(5) C(6) 1.381(6)
C(8) C(9) 1.518(5)
C(12) C(13) 1.507(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 2723594