#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:09:21 +0200 (vie 13 de oct de 2017) $
#$Revision: 201973 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/63/2206368.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_2206368
loop_
_publ_author_name
'Ai-Yun Fu'
'Da-Qi Wang'
_publ_section_title
;
 N-Benzoylalanine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2336
_journal_page_last               o2337
_journal_paper_doi               10.1107/S1600536805020283
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C10 H11 N O3'
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_chemical_name_systematic
;
N-benzoyl alanine
;
_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'
_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                 112.872(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.263(2)
_cell_length_b                   10.308(3)
_cell_length_c                   10.974(3)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.387
_cell_volume                     965.4(4)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4307
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0486
_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)+(0.0948P)²+0.0352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                1352
_reflns_number_total             1659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6435.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        965.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206368
_cod_database_fobs_code          2206368
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_occupancy
_atom_site_type_symbol
N1 0.09419(16) 0.29785(14) 0.48452(14) 0.0391(4) Uani d 1 N
O1 -0.09681(17) 0.40131(13) 0.15127(13) 0.0543(4) Uani d 1 O
O2 -0.00401(17) 0.51439(11) 0.33878(13) 0.0534(4) Uani d 1 O
O3 0.19421(14) 0.09504(10) 0.51286(12) 0.0466(4) Uani d 1 O
C1 -0.03423(18) 0.41247(15) 0.28065(16) 0.0362(4) Uani d 1 C
C2 -0.00969(18) 0.28128(15) 0.34712(17) 0.0378(4) Uani d 1 C
C3 -0.1663(3) 0.2217(3) 0.3312(3) 0.0639(7) Uani d 1 C
C4 0.19029(17) 0.20527(14) 0.55534(16) 0.0344(4) Uani d 1 C
C5 0.30081(16) 0.24210(14) 0.69219(16) 0.0348(4) Uani d 1 C
C6 0.3611(2) 0.36658(17) 0.72216(19) 0.0438(5) Uani d 1 C
C7 0.4677(2) 0.3955(2) 0.8481(2) 0.0526(5) Uani d 1 C
C8 0.5127(2) 0.3019(2) 0.9441(2) 0.0567(6) Uani d 1 C
C9 0.4530(2) 0.1788(2) 0.9159(2) 0.0564(6) Uani d 1 C
C10 0.3484(2) 0.14773(18) 0.78915(19) 0.0452(5) Uani d 1 C
H1 -0.129(3) 0.483(3) 0.116(3) 0.083(8) Uiso d 1 H
H2 0.087(2) 0.368(2) 0.524(2) 0.047(5) Uiso d 1 H
H3 0.0415(19) 0.2286(17) 0.301(2) 0.040(5) Uiso d 1 H
H4 -0.220(3) 0.283(3) 0.360(3) 0.081(8) Uiso d 1 H
H5 -0.234(3) 0.211(2) 0.231(3) 0.085(7) Uiso d 1 H
H6 -0.150(2) 0.140(2) 0.375(2) 0.064(6) Uiso d 1 H
H7 0.331(2) 0.4344(19) 0.654(2) 0.043(5) Uiso d 1 H
H8 0.511(2) 0.477(2) 0.864(2) 0.058(6) Uiso d 1 H
H9 0.593(3) 0.323(2) 1.033(3) 0.073(7) Uiso d 1 H
H10 0.485(3) 0.110(3) 0.980(3) 0.071(7) Uiso d 1 H
H11 0.310(2) 0.063(2) 0.774(2) 0.057(6) Uiso d 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
N1 0.0498(8) 0.0284(8) 0.0319(8) 0.0039(6) 0.0081(6) -0.0025(6)
O1 0.0829(9) 0.0350(7) 0.0327(7) 0.0005(6) 0.0091(6) 0.0033(5)
O2 0.0824(9) 0.0323(7) 0.0411(8) 0.0009(6) 0.0192(7) -0.0024(5)
O3 0.0589(7) 0.0316(7) 0.0381(8) 0.0051(5) 0.0068(6) -0.0060(5)
C1 0.0398(8) 0.0356(9) 0.0319(9) 0.0023(6) 0.0124(6) 0.0004(7)
C2 0.0442(8) 0.0335(9) 0.0304(9) 0.0009(7) 0.0086(7) 0.0009(7)
C3 0.0570(12) 0.0595(14) 0.0607(15) -0.0137(11) 0.0069(11) 0.0180(12)
C4 0.0403(8) 0.0281(8) 0.0327(9) -0.0021(6) 0.0117(7) -0.0018(6)
C5 0.0368(7) 0.0329(8) 0.0328(9) 0.0012(6) 0.0115(7) -0.0033(7)
C6 0.0489(10) 0.0385(10) 0.0418(11) -0.0038(7) 0.0152(8) -0.0047(8)
C7 0.0505(10) 0.0500(11) 0.0530(13) -0.0133(9) 0.0156(9) -0.0191(9)
C8 0.0489(10) 0.0709(14) 0.0394(11) 0.0033(9) 0.0053(9) -0.0136(10)
C9 0.0622(12) 0.0576(12) 0.0382(11) 0.0111(9) 0.0074(9) 0.0036(10)
C10 0.0522(10) 0.0366(10) 0.0417(11) 0.0021(7) 0.0128(8) 0.0010(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 N1 C2 123.11(17)
C4 N1 H2 118.1(14)
C2 N1 H2 118.5(14)
C1 O1 H1 108.0(17)
O2 C1 O1 124.27(16)
O2 C1 C2 124.4(2)
O1 C1 C2 111.33(17)
N1 C2 C1 108.13(16)
N1 C2 C3 112.63(19)
C1 C2 C3 110.38(17)
N1 C2 H3 110.0(11)
C1 C2 H3 105.1(11)
C3 C2 H3 110.4(10)
C2 C3 H4 107.5(16)
C2 C3 H5 108.9(15)
H4 C3 H5 104(2)
C2 C3 H6 109.7(13)
H4 C3 H6 116(2)
H5 C3 H6 110.7(19)
O3 C4 N1 123.4(2)
O3 C4 C5 120.14(14)
N1 C4 C5 116.39(18)
C10 C5 C6 119.4(2)
C10 C5 C4 118.8(2)
C6 C5 C4 121.77(15)
C7 C6 C5 120.11(18)
C7 C6 H7 119.3(12)
C5 C6 H7 120.6(12)
C8 C7 C6 120.2(2)
C8 C7 H8 121.4(14)
C6 C7 H8 118.4(14)
C7 C8 C9 120.2(2)
C7 C8 H9 119.3(14)
C9 C8 H9 120.4(14)
C8 C9 C10 120.2(2)
C8 C9 H10 122.2(15)
C10 C9 H10 117.5(15)
C5 C10 C9 119.9(2)
C5 C10 H11 122.3(14)
C9 C10 H11 117.8(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C4 1.330(3)
N1 C2 1.449(4)
N1 H2 0.86(2)
O1 C1 1.314(4)
O1 H1 0.93(3)
O2 C1 1.204(3)
O3 C4 1.234(3)
C1 C2 1.511(4)
C2 C3 1.522(4)
C2 H3 0.979(19)
C3 H4 0.94(3)
C3 H5 1.04(3)
C3 H6 0.95(3)
C4 C5 1.501(4)
C5 C10 1.381(3)
C5 C6 1.387(4)
C6 C7 1.383(4)
C6 H7 0.98(2)
C7 C8 1.369(4)
C7 H8 0.92(2)
C8 C9 1.370(4)
C8 H9 0.99(3)
C9 C10 1.389(4)
C9 H10 0.96(3)
C10 H11 0.93(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O3 2 0.93(3) 1.74(3) 2.604(5) 154(3)
N1 H2 O2 3_566 0.86(2) 2.29(2) 3.076(5) 152.9(18)
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
O1 C1 C2 N1 165.54(15)
C1 C2 N1 C4 -150.82(18)
C2 N1 C4 C5 174.47(14)
N1 C4 C5 C6 -32.4(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 64163
