#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010153.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_2010153
loop_
_publ_author_name
'Ala, P.'
'Asante-Appiah, E.'
'Chan, W. W.'
'Yang, D. S. C.'
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Carbonylbis(<small>L</small>-phenylalanine ethyl
 ester)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1830
_journal_page_last               1832
_journal_paper_doi               10.1107/S0108270194000028
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H28 N2 O5'
_chemical_formula_sum            'C23 H28 N2 O5'
_chemical_formula_weight         412.48
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 124.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   20.093(4)
_cell_length_b                   4.897(2)
_cell_length_c                   13.808(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      25.05
_cell_volume                     1125.6(6)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            991
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       'secondary, 0.50077E-4'
_refine_ls_extinction_method     'MITHRIL (Gilmore, 1984)'
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         808
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          808
_reflns_number_total             960
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1060.cif
_cod_data_source_block           br1060_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1125.6
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010153
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) 1.0000 -.3159 .0
O(2) .8630(2) .3597 .0698(3)
O(3) .84740(10) .0240(10) .1627(2)
N(1) .9703(2) .0850(10) .0503(3)
C(1) 1.0000 -.0640(10) .0
C(2) .9383(2) -.0500(10) .1089(3)
C(3) .8799(2) .1360(10) .1111(3)
C(4) 1.0044(2) -.1570(10) .2324(3)
C(5) 1.0548(2) .0630(10) .3196(3)
C(6) 1.1200(2) .1780(10) .3248(3)
C(7) 1.1664(2) .3770(10) .4065(4)
C(8) 1.1490(2) .4650(10) .4835(3)
C(9) 1.0853(2) .3550(10) .4801(3)
C(10) 1.0381(2) .1570(10) .3983(3)
C(11) .7894(2) .1850(10) .1669(4)
C(12) .7567(3) .023(2) .2218(5)
H(1) 1.1347 .1161 .2716
H(2) 1.2118 .4474 .4096
H(3) 1.1827 .6043 .5421
H(4) 1.0707 .4180 .5324
H(5) .9930 .0760 .3976
H(6) 1.0394 -.2766 .2263
H(7) .9791 -.2604 .2627
H(8) .9083 -.2093 .0615
H(9) .8120 .3559 .2083
H(10) .7448 .2427 .0868
H(11) .7167 .1112 .2275
H(12) .7321 -.1486 .1784
H(13) .7992 -.0353 .2999
H(14) .9728 .2766 .0507
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(3) O(3) C(11) 116.7(3) yes
C(1) N(1) C(2) 120.3(3) yes
O(1) C(1) N(1) 122.5(2) yes
N(1) C(1) N(1) 115.1(5) yes
N(1) C(2) C(3) 109.5(3) yes
N(1) C(2) C(4) 113.3(3) yes
C(3) C(2) C(4) 112.4(3) yes
O(2) C(3) O(3) 122.9(4) yes
O(2) C(3) C(2) 124.3(3) yes
O(3) C(3) C(2) 112.8(3) yes
C(2) C(4) C(5) 114.4(3) yes
C(4) C(5) C(6) 121.6(3) yes
C(4) C(5) C(10) 121.0(3) yes
C(6) C(5) C(10) 117.4(4) yes
C(5) C(6) C(7) 120.8(4) yes
C(6) C(7) C(8) 120.6(4) yes
C(7) C(8) C(9) 119.6(4) yes
C(8) C(9) C(10) 120.4(4) yes
C(5) C(10) C(9) 121.0(4) yes
O(3) C(11) C(12) 109.1(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.234(6) yes
O(2) C(3) 1.195(5) yes
O(3) C(3) 1.324(4) yes
O(3) C(11) 1.437(5) yes
N(1) C(1) 1.354(4) yes
N(1) C(2) 1.443(4) yes
C(2) C(3) 1.498(5) yes
C(2) C(4) 1.553(5) yes
C(4) C(5) 1.508(5) yes
C(5) C(6) 1.393(5) yes
C(5) C(10) 1.383(5) yes
C(6) C(7) 1.381(6) yes
C(7) C(8) 1.362(6) yes
C(8) C(9) 1.363(5) yes
C(9) C(10) 1.386(6) yes
C(11) C(12) 1.481(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11373292
