#------------------------------------------------------------------------------
#$Date: 2017-03-06 17:30:02 +0200 (Mon, 06 Mar 2017) $
#$Revision: 193997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/03/7220329.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_7220329
loop_
_publ_author_name
'Nicolaï, Béatrice'
'Itié, Jean-Paul'
'Barrio, Maria'
'Tamarit, Josep-Lluìs'
'Rietveld, Ivo B.'
_publ_section_title
;
 Thermodynamics by synchrotron X-ray diffraction: phase relationships and
 crystal structure ofl-tyrosine ethyl ester form III
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3974
_journal_paper_doi               10.1039/C5CE00284B
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C11 H15 N O3'
_chemical_formula_sum            'C11 H15 N O3'
_chemical_formula_weight         209.24
_chemical_name_common            'L tyrosine ethyl ester'
_chemical_name_systematic        'L tyrosine ethyl ester'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6554(36)
_cell_length_b                   16.0575(33)
_cell_length_c                   5.2045(12)
_cell_measurement_temperature    308(2)
_cell_volume                     1057.6(4)
_diffrn_ambient_temperature      308(2)
_diffrn_measured_fraction_theta_max 37.5
_diffrn_radiation_source         'Soleil synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4499
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'under pressure'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     134
_refine_ls_number_reflns         368
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          2.629
_refine_ls_wR_factor_ref         0.284
_cod_data_source_file            c5ce00284b2.cif
_cod_data_source_block           LTyrosineethylester3
_cod_depositor_comments
;
 Removing the '_space_group' data item since it was not found in the core CIF
 dictionary and the same information was already provided in the official
 space group data items. No information was lost by removing this data item.

 Antanas Vaitkus,
 2017-03-06

 Adding full bibliography for 7220329.cif.
;
_cod_original_cell_volume        1057.64(45)
_cod_database_code               7220329
loop_
_symmetry_equiv_pos_as_xyz
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C2 C 0 -0.08209(30) 0.40855(24) -0.11200(74) 1 5.62(44) 0.07116
N1 N 0 -0.14663(34) 0.46770(33) -0.26847(83) 1 5.62(44) 0.07116
C1 C 0 0.03212(32) 0.43375(38) -0.07604(83) 1 5.62(44) 0.07116
C3 C 0 -0.08186(29) 0.31890(18) -0.22572(60) 1 5.62(44) 0.07116
H2 H 0 -0.1133(12) 0.40637(68) 0.0539(20) 1 6.74(53) 0.08540
H1a H 0 -0.2159(11) 0.43965(80) -0.2841(33) 1 6.74(53) 0.08540
H1b H 0 -0.1162(13) 0.46988(81) -0.4436(26) 1 6.74(53) 0.08540
O2 O 0 0.07993(60) 0.47759(61) -0.2250(15) 1 5.62(44) 0.07116
O3 O 0 0.06901(39) 0.40843(49) 0.14851(99) 1 5.62(44) 0.07116
C4 C 0 -0.01977(27) 0.25269(15) -0.08340(62) 1 5.62(44) 0.07116
H3a H 0 -0.1541(11) 0.30248(74) -0.2312(34) 1 6.74(53) 0.08540
H3b H 0 -0.0587(12) 0.32323(76) -0.3986(21) 1 6.74(53) 0.08540
C10 C 0 0.17572(27) 0.43587(21) 0.21571(68) 1 5.62(44) 0.07116
C5 C 0 -0.06278(28) 0.21293(19) 0.13032(61) 1 5.62(44) 0.07116
C9 C 0 0.08107(27) 0.22981(16) -0.16449(50) 1 5.62(44) 0.07116
C11 C 0 0.23935(30) 0.36421(22) 0.28403(72) 1 5.62(44) 0.07116
H10a H 0 0.1647(11) 0.47149(80) 0.3591(30) 1 6.74(53) 0.08540
H10b H 0 0.2043(12) 0.46696(94) 0.0763(33) 1 6.74(53) 0.08540
C6 C 0 -0.00654(25) 0.15170(19) 0.26137(65) 1 5.62(44) 0.07116
H5 H 0 -0.1311(12) 0.22638(82) 0.1925(29) 1 6.74(53) 0.08540
C8 C 0 0.13737(23) 0.16779(17) -0.03084(56) 1 5.62(44) 0.07116
H9 H 0 0.1124(11) 0.25613(77) -0.3108(28) 1 6.74(53) 0.08540
H11a H 0 0.2240(12) 0.31966(69) 0.1705(28) 1 6.74(53) 0.08540
H11b H 0 0.2227(13) 0.35268(95) 0.4582(24) 1 6.74(53) 0.08540
H11c H 0 0.3125(10) 0.37627(82) 0.2711(32) 1 6.74(53) 0.08540
C7 C 0 0.09441(26) 0.12773(20) 0.18448(63) 1 5.62(44) 0.07116
H6 H 0 -0.0379(13) 0.12539(67) 0.4074(24) 1 6.74(53) 0.08540
H8 H 0 0.2063(12) 0.15298(95) -0.0889(22) 1 6.74(53) 0.08540
O1 O 0 0.14759(37) 0.06753(28) 0.31819(81) 1 5.62(44) 0.07116
H1 H 0 0.1155(14) 0.04530(96) 0.4742(28) 1 6.74(53) 0.08540
