#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:23:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178897 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/26/4112659.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_4112659
loop_
_publ_author_name
'Dan Yang'
'Yu-Hui Zhang'
'Bing Li'
'Dan-Wei Zhang'
'Jenny Chun-Yu Chan'
'Nian-Yong Zhu'
'Shi-Wei Luo'
'Yun-Dong Wu'
_publ_section_title
;
 Effect of Side Chains on Turns and Helices in Peptides of β3-Aminoxy
 Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6956
_journal_page_last               6966
_journal_paper_doi               10.1021/ja049976s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C16 H24 N2 O4'
_chemical_formula_sum            'C16 H24 N2 O4'
_chemical_formula_weight         308.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6200(10)
_cell_length_b                   13.030(2)
_cell_length_c                   23.463(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1718.2(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11187
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9584
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0955P)²+0.0557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                9251
_reflns_number_total             11187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049976ssi20040101_113754_5.cif
_cod_data_source_block           compound7
_cod_database_code               4112659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
C1 C 0.4977(3) 0.57548(10) 0.25913(5) 0.0599(3) Uani 1 1 d .
H2 H 0.3838 0.5957 0.2887 0.072 Uiso 1 1 calc R
C2 C 0.4189(3) 0.47269(11) 0.23391(6) 0.0665(4) Uani 1 1 d .
H3A H 0.3862 0.4252 0.2648 0.080 Uiso 1 1 calc R
H3B H 0.2722 0.4827 0.2129 0.080 Uiso 1 1 calc R
C3 C 0.6010(3) 0.42602(10) 0.19502(6) 0.0596(3) Uani 1 1 d .
C4 C 0.7641(3) 0.44069(9) 0.09705(5) 0.0567(3) Uani 1 1 d .
C5 C 0.7024(3) 0.47427(12) 0.04363(6) 0.0725(4) Uani 1 1 d .
H10 H 0.5656 0.5135 0.0387 0.087 Uiso 1 1 calc R
C6 C 0.8412(3) 0.45034(14) -0.00237(6) 0.0813(5) Uani 1 1 d .
H9 H 0.7954 0.4733 -0.0383 0.098 Uiso 1 1 calc R
C7 C 1.0464(3) 0.39343(12) 0.00263(6) 0.0681(4) Uani 1 1 d .
C8 C 1.1068(3) 0.36200(11) 0.05666(6) 0.0688(4) Uani 1 1 d .
H7 H 1.2452 0.3240 0.0616 0.083 Uiso 1 1 calc R
C9 C 0.9700(3) 0.38471(10) 0.10372(6) 0.0652(4) Uani 1 1 d .
H6 H 1.0164 0.3624 0.1397 0.078 Uiso 1 1 calc R
C10 C 1.1960(4) 0.36606(15) -0.04830(7) 0.0933(6) Uani 1 1 d .
H11A H 1.3287 0.3250 -0.0363 0.140 Uiso 1 1 calc R
H11B H 1.2531 0.4277 -0.0661 0.140 Uiso 1 1 calc R
H11C H 1.1015 0.3280 -0.0751 0.140 Uiso 1 1 calc R
C11 C 0.7459(3) 0.57748(11) 0.28430(6) 0.0694(4) Uani 1 1 d .
H12 H 0.8596 0.5647 0.2534 0.083 Uiso 1 1 calc R
C12 C 0.7806(5) 0.49547(14) 0.32901(7) 0.1036(7) Uani 1 1 d .
H13A H 0.7484 0.4294 0.3127 0.155 Uiso 1 1 calc R
H13B H 0.6739 0.5075 0.3602 0.155 Uiso 1 1 calc R
H13C H 0.9418 0.4974 0.3425 0.155 Uiso 1 1 calc R
C13 C 0.8016(4) 0.68211(13) 0.30992(8) 0.0894(5) Uani 1 1 d .
H14A H 0.7822 0.7342 0.2813 0.134 Uiso 1 1 calc R
H14B H 0.9627 0.6828 0.3235 0.134 Uiso 1 1 calc R
H14C H 0.6952 0.6954 0.3411 0.134 Uiso 1 1 calc R
C14 C 0.1930(3) 0.68439(11) 0.15224(6) 0.0687(4) Uani 1 1 d .
C15 C -0.1194(5) 0.74124(18) 0.09228(10) 0.1201(8) Uani 1 1 d .
H15A H -0.0078 0.7392 0.0608 0.144 Uiso 1 1 calc R
H15B H -0.2110 0.6781 0.0917 0.144 Uiso 1 1 calc R
C16 C -0.2732(9) 0.8250(4) 0.0853(2) 0.1101(15) Uani 0.50 1 d P
H16A H -0.3556 0.8188 0.0496 0.165 Uiso 0.50 1 calc PR
H16B H -0.1828 0.8875 0.0856 0.165 Uiso 0.50 1 calc PR
H16C H -0.3866 0.8261 0.1159 0.165 Uiso 0.50 1 calc PR
N1 N 0.6133(2) 0.46754(8) 0.14281(5) 0.0631(3) Uani 1 1 d .
H2A H 0.5162 0.5172 0.1363 0.076 Uiso 1 1 calc R
N2 N 0.2708(3) 0.69179(10) 0.20643(5) 0.0720(3) Uani 1 1 d .
H1 H 0.1864 0.7180 0.2333 0.086 Uiso 1 1 calc R
O4 O 0.2721(2) 0.62836(9) 0.11666(5) 0.0879(4) Uani 1 1 d .
O3 O 0.0095(2) 0.74789(9) 0.14495(5) 0.0872(3) Uani 1 1 d .
O2 O 0.49977(19) 0.65332(7) 0.21535(4) 0.0645(3) Uani 1 1 d .
O1 O 0.7274(2) 0.35451(8) 0.21049(4) 0.0809(3) Uani 1 1 d .
C16' C -0.080(2) 0.8241(5) 0.0568(3) 0.186(4) Uani 0.50 1 d P
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 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 C1 C11 104.94(12)
O2 C1 C2 110.01(11)
C11 C1 C2 115.61(13)
C3 C2 C1 113.13(12)
O1 C3 N1 123.17(14)
O1 C3 C2 121.54(13)
N1 C3 C2 115.29(13)
C5 C4 C9 119.02(13)
C5 C4 N1 117.64(13)
C9 C4 N1 123.33(12)
C6 C5 C4 120.25(15)
C5 C6 C7 122.26(14)
C8 C7 C6 116.49(14)
C8 C7 C10 121.62(15)
C6 C7 C10 121.89(14)
C7 C8 C9 122.52(14)
C4 C9 C8 119.45(13)
C12 C11 C1 112.19(17)
C12 C11 C13 109.44(13)
C1 C11 C13 111.02(14)
O4 C14 O3 125.26(14)
O4 C14 N2 125.61(15)
O3 C14 N2 109.12(13)
C16 C15 O3 111.4(3)
C3 N1 C4 128.72(12)
C14 N2 O2 114.48(12)
C14 O3 C15 117.63(13)
N2 O2 C1 110.56(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O2 1.4437(16)
C1 C11 1.515(2)
C1 C2 1.5297(19)
C2 C3 1.500(2)
C3 O1 1.2267(17)
C3 N1 1.3409(18)
C4 C5 1.3721(19)
C4 C9 1.377(2)
C4 N1 1.4119(17)
C5 C6 1.368(2)
C6 C7 1.376(2)
C7 C8 1.375(2)
C7 C10 1.504(2)
C8 C9 1.377(2)
C11 C12 1.510(2)
C11 C13 1.523(2)
C14 O4 1.1946(17)
C14 O3 1.333(2)
C14 N2 1.3479(19)
C15 C16 1.402(4)
C15 O3 1.435(2)
N2 O2 1.3967(17)
