#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102323.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_8102323
loop_
_publ_author_name
'Han-Wen Liu'
'Dong-Liang Xu'
'Zi-Long Tang'
'Liang-Cai Yu'
'Feng-Jiao Tan'
_publ_section_title
;
 Crystal structure of N-benzyloxycarbonyl-L-phenylalanine
 3-methylphenyl ester, C24H23NO4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              405
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C24 H23 N O4'
_chemical_formula_weight         389.43
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.115(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.181(3)
_cell_length_b                   5.2991(11)
_cell_length_c                   14.829(3)
_cell_measurement_reflns_used    285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      7.90
_cell_volume                     972.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6859
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.073(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1710
_reflns_number_total             2118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2356.cff
_cod_data_source_block           xdl12_0m
_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.

'_exptl_absorpt_correction_type' value 'MUlTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        972.5(3)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               8102323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1652(2) 1.1082(8) 0.1571(2) 0.0694(10) Uani 1 1 d . . .
H1A H 1.1889 1.0414 0.1075 0.104 Uiso 1 1 calc R . .
H1B H 1.2248 1.1114 0.2167 0.104 Uiso 1 1 calc R . .
H1C H 1.1383 1.2765 0.1404 0.104 Uiso 1 1 calc R . .
C2 C 1.0774(2) 0.9451(6) 0.16746(18) 0.0479(7) Uani 1 1 d . . .
C3 C 1.0405(3) 0.7375(7) 0.1108(2) 0.0580(9) Uani 1 1 d . . .
H3 H 1.0698 0.6981 0.0637 0.070 Uiso 1 1 calc R . .
C4 C 0.9615(3) 0.5867(7) 0.1221(2) 0.0657(9) Uani 1 1 d . . .
H4 H 0.9382 0.4454 0.0833 0.079 Uiso 1 1 calc R . .
C5 C 0.9167(2) 0.6432(7) 0.1903(2) 0.0576(8) Uani 1 1 d . . .
H5 H 0.8636 0.5406 0.1989 0.069 Uiso 1 1 calc R . .
C6 C 0.95140(19) 0.8518(6) 0.24484(18) 0.0439(7) Uani 1 1 d . . .
C7 C 1.0304(2) 1.0023(6) 0.23551(17) 0.0467(7) Uani 1 1 d . . .
H7 H 1.0530 1.1434 0.2746 0.056 Uiso 1 1 calc R . .
C8 C 0.9041(2) 0.7757(7) 0.38176(19) 0.0478(7) Uani 1 1 d . . .
C9 C 0.81543(17) 0.8390(6) 0.42024(16) 0.0425(7) Uani 1 1 d . . .
H9 H 0.8182 1.0205 0.4336 0.051 Uiso 1 1 calc R . .
C10 C 0.8294(2) 0.6986(6) 0.51227(17) 0.0478(7) Uani 1 1 d . . .
H10A H 0.8214 0.5190 0.4990 0.057 Uiso 1 1 calc R . .
H10B H 0.9017 0.7277 0.5573 0.057 Uiso 1 1 calc R . .
C11 C 0.7486(2) 0.7802(6) 0.55704(17) 0.0443(7) Uani 1 1 d . . .
C12 C 0.6550(2) 0.6510(7) 0.54224(19) 0.0517(7) Uani 1 1 d . . .
H12 H 0.6412 0.5077 0.5037 0.062 Uiso 1 1 calc R . .
C13 C 0.5805(2) 0.7259(7) 0.5824(2) 0.0582(9) Uani 1 1 d . . .
H13 H 0.5177 0.6327 0.5721 0.070 Uiso 1 1 calc R . .
C14 C 0.5994(2) 0.9383(7) 0.6375(2) 0.0589(9) Uani 1 1 d . . .
H14 H 0.5492 0.9913 0.6649 0.071 Uiso 1 1 calc R . .
C15 C 0.6919(3) 1.0728(7) 0.6525(2) 0.0605(8) Uani 1 1 d . . .
H15 H 0.7044 1.2187 0.6896 0.073 Uiso 1 1 calc R . .
C16 C 0.7666(2) 0.9942(6) 0.6133(2) 0.0537(8) Uani 1 1 d . . .
H16 H 0.8299 1.0859 0.6246 0.064 Uiso 1 1 calc R . .
C17 C 0.6428(2) 0.9622(7) 0.30139(18) 0.0427(7) Uani 1 1 d . . .
C18 C 0.4701(2) 1.0160(7) 0.1839(2) 0.0618(9) Uani 1 1 d . . .
H18A H 0.4984 1.1762 0.1715 0.074 Uiso 1 1 calc R . .
H18B H 0.4237 1.0477 0.2213 0.074 Uiso 1 1 calc R . .
C19 C 0.4077(2) 0.8902(6) 0.09176(19) 0.0465(7) Uani 1 1 d . . .
C20 C 0.3485(2) 0.6774(7) 0.0892(2) 0.0586(8) Uani 1 1 d . . .
H20 H 0.3480 0.6062 0.1464 0.070 Uiso 1 1 calc R . .
C21 C 0.2903(2) 0.5681(7) 0.0041(2) 0.0641(9) Uani 1 1 d . . .
H21 H 0.2497 0.4242 0.0036 0.077 Uiso 1 1 calc R . .
C22 C 0.2910(2) 0.6682(8) -0.0804(2) 0.0616(9) Uani 1 1 d . . .
H22 H 0.2523 0.5914 -0.1384 0.074 Uiso 1 1 calc R . .
C23 C 0.3485(2) 0.8801(8) -0.0789(2) 0.0611(9) Uani 1 1 d . . .
H23 H 0.3485 0.9510 -0.1363 0.073 Uiso 1 1 calc R . .
C24 C 0.4068(2) 0.9911(7) 0.0067(2) 0.0542(8) Uani 1 1 d . . .
H24 H 0.4462 1.1368 0.0069 0.065 Uiso 1 1 calc R . .
N1 N 0.71352(19) 0.7830(6) 0.34691(17) 0.0433(6) Uani 1 1 d . . .
O1 O 0.89900(14) 0.9262(5) 0.30812(13) 0.0550(6) Uani 1 1 d . . .
O2 O 0.96876(18) 0.6137(6) 0.40980(15) 0.0806(8) Uani 1 1 d . . .
O3 O 0.55730(14) 0.8512(4) 0.23579(13) 0.0551(6) Uani 1 1 d . . .
O4 O 0.65363(16) 1.1836(5) 0.31551(14) 0.0594(6) Uani 1 1 d . . .
H1D H 0.696(2) 0.643(7) 0.337(2) 0.045(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 121.7(3) . . ?
C7 C2 C1 120.3(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 O1 119.2(2) . . ?
C7 C6 O1 118.4(3) . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O2 C8 O1 123.3(2) . . ?
O2 C8 C9 126.1(3) . . ?
O1 C8 C9 110.5(3) . . ?
N1 C9 C8 108.2(2) . . ?
N1 C9 C10 111.9(2) . . ?
C8 C9 C10 111.4(2) . . ?
N1 C9 H9 108.4 . . ?
C8 C9 H9 108.4 . . ?
C10 C9 H9 108.4 . . ?
C11 C10 C9 112.0(2) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 117.9(3) . . ?
C12 C11 C10 121.7(3) . . ?
C16 C11 C10 120.3(3) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O4 C17 N1 126.1(3) . . ?
O4 C17 O3 125.3(3) . . ?
N1 C17 O3 108.6(3) . . ?
O3 C18 C19 107.8(3) . . ?
O3 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O3 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 C24 118.3(3) . . ?
C20 C19 C18 121.7(3) . . ?
C24 C19 C18 119.9(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.8(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C17 N1 C9 122.8(3) . . ?
C17 N1 H1D 118(2) . . ?
C9 N1 H1D 119(2) . . ?
C8 O1 C6 118.9(2) . . ?
C17 O3 C18 116.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.494(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.368(5) . ?
C2 C7 1.387(4) . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.353(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.356(4) . ?
C6 O1 1.399(3) . ?
C7 H7 0.9300 . ?
C8 O2 1.180(4) . ?
C8 O1 1.335(3) . ?
C8 C9 1.504(3) . ?
C9 N1 1.439(3) . ?
C9 C10 1.509(4) . ?
C9 H9 0.9800 . ?
C10 C11 1.499(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.361(4) . ?
C11 C16 1.379(4) . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O4 1.192(4) . ?
C17 N1 1.339(4) . ?
C17 O3 1.345(3) . ?
C18 O3 1.438(3) . ?
C18 C19 1.489(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.364(4) . ?
C19 C24 1.367(4) . ?
C20 C21 1.360(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.350(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N1 H1D 0.78(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D O4 0.78(4) 2.49(4) 3.267(4) 175(3) 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C4 C5 C6 O1 173.7(3) . . . . ?
C5 C6 C7 C2 0.7(4) . . . . ?
O1 C6 C7 C2 -174.5(2) . . . . ?
C3 C2 C7 C6 0.8(4) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
O2 C8 C9 N1 -113.5(4) . . . . ?
O1 C8 C9 N1 65.0(3) . . . . ?
O2 C8 C9 C10 9.9(4) . . . . ?
O1 C8 C9 C10 -171.5(2) . . . . ?
N1 C9 C10 C11 -64.8(3) . . . . ?
C8 C9 C10 C11 173.9(2) . . . . ?
C9 C10 C11 C12 96.1(3) . . . . ?
C9 C10 C11 C16 -82.4(3) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C10 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C10 C11 C16 C15 178.5(3) . . . . ?
O3 C18 C19 C20 67.9(3) . . . . ?
O3 C18 C19 C24 -113.6(3) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C18 C19 C20 C21 178.6(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C20 C19 C24 C23 -0.4(4) . . . . ?
C18 C19 C24 C23 -179.0(3) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
O4 C17 N1 C9 -0.8(4) . . . . ?
O3 C17 N1 C9 178.5(2) . . . . ?
C8 C9 N1 C17 -111.7(3) . . . . ?
C10 C9 N1 C17 125.3(3) . . . . ?
O2 C8 O1 C6 17.7(4) . . . . ?
C9 C8 O1 C6 -160.9(2) . . . . ?
C5 C6 O1 C8 65.0(3) . . . . ?
C7 C6 O1 C8 -119.6(3) . . . . ?
O4 C17 O3 C18 -4.2(4) . . . . ?
N1 C17 O3 C18 176.4(2) . . . . ?
C19 C18 O3 C17 156.9(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653946
