#------------------------------------------------------------------------------
#$Date: 2019-01-06 10:04:55 +0200 (Sun, 06 Jan 2019) $
#$Revision: 212870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/13/7101317.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_7101317
loop_
_publ_author_name
'Arindam Banerjee'
'Partha Pratim Bose'
'Apurba Das'
M.Drew
_publ_section_title
;
Formation of triple helical nanofibers using
self-assembling chiral pseudopeptides and reversal of the
nanostructure's handedness using mirror image building blocks
;
_journal_issue                   30
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b606371c
_journal_year                    2006
_chemical_formula_sum            'C27 H39 N3 O9'
_chemical_formula_weight         549.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.769(3)
_cell_length_b                   15.769(3)
_cell_length_c                   7.0910(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1527.0(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '311 frames, counting time 10 s.'
_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  0.1245
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10753
_diffrn_reflns_theta_full        30.30
_diffrn_reflns_theta_max         30.30
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1431P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                1133
_reflns_number_total             1906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606371c.txt
_cod_depositor_comments
;

2018-12-04
Formula changed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C9 H13 N O3'
_cod_original_formula_weight         183.20
_cod_original_sg_symbol_H-M      P63
_cod_database_code               7101317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'-x, -y, z+1/2'
'y, -x+y, 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 0.9159(3) 0.9085(3) 0.0651(8) 0.0226(10) Uani 1 1 d .
C2 C 1.0068(4) 0.9154(3) 0.0653(8) 0.0214(10) Uani 1 1 d .
H2 H 1.0115 0.8589 0.0654 0.026 Uiso 1 1 calc R
C11 C 0.8226(3) 0.8111(3) 0.0511(8) 0.0201(10) Uani 1 1 d .
O11 O 0.7556(2) 0.8008(3) -0.0541(6) 0.0284(9) Uani 1 1 d .
N12 N 0.8177(3) 0.7364(3) 0.1534(7) 0.0263(10) Uani 1 1 d .
H12 H 0.8665 0.7461 0.2228 0.032 Uiso 1 1 calc R
C13 C 0.7310(4) 0.6400(3) 0.1470(9) 0.0279(12) Uani 1 1 d .
H13 H 0.6843 0.6437 0.0610 0.034 Uiso 1 1 calc R
C131 C 0.7511(4) 0.5600(4) 0.0711(9) 0.0328(12) Uani 1 1 d .
H131 H 0.6878 0.4998 0.0571 0.039 Uiso 1 1 calc R
C132 C 0.8136(5) 0.5380(4) 0.2033(11) 0.0411(15) Uani 1 1 d .
H13A H 0.7833 0.5208 0.3254 0.049 Uiso 1 1 calc R
H13B H 0.8775 0.5948 0.2141 0.049 Uiso 1 1 calc R
H13C H 0.8194 0.4844 0.1538 0.049 Uiso 1 1 calc R
C133 C 0.7990(5) 0.5895(5) -0.1283(10) 0.0481(17) Uani 1 1 d .
H13D H 0.8040 0.5361 -0.1812 0.058 Uiso 1 1 calc R
H13E H 0.8633 0.6459 -0.1175 0.058 Uiso 1 1 calc R
H13F H 0.7594 0.6046 -0.2087 0.058 Uiso 1 1 calc R
C14 C 0.6828(3) 0.6118(3) 0.3415(8) 0.0260(11) Uani 1 1 d .
O14 O 0.7123(3) 0.6633(3) 0.4820(6) 0.0409(11) Uani 1 1 d .
O15 O 0.6035(3) 0.5242(3) 0.3389(7) 0.0383(10) Uani 1 1 d .
C16 C 0.5514(5) 0.4895(5) 0.5155(10) 0.0518(19) Uani 1 1 d .
H16A H 0.5257 0.5308 0.5526 0.062 Uiso 1 1 calc R
H16B H 0.5955 0.4912 0.6108 0.062 Uiso 1 1 calc R
H16C H 0.4986 0.4235 0.5002 0.062 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.027(2) 0.027(2) 0.012(2) 0.001(2) -0.001(2) 0.012(2)
C2 0.031(2) 0.025(2) 0.015(2) -0.001(2) 0.002(2) 0.019(2)
C11 0.0144(19) 0.021(2) 0.028(3) -0.001(2) 0.000(2) 0.0113(17)
O11 0.0186(16) 0.0278(19) 0.033(2) 0.0069(16) -0.0067(16) 0.0071(15)
N12 0.023(2) 0.023(2) 0.031(3) 0.002(2) -0.0070(19) 0.0099(17)
C13 0.022(2) 0.019(2) 0.037(3) 0.002(2) -0.003(3) 0.0070(19)
C131 0.032(3) 0.028(3) 0.032(3) -0.005(3) -0.006(3) 0.011(2)
C132 0.054(4) 0.033(3) 0.046(4) 0.001(3) 0.005(3) 0.029(3)
C133 0.048(4) 0.049(4) 0.029(3) -0.008(3) 0.002(3) 0.010(3)
C14 0.022(2) 0.019(2) 0.033(3) 0.001(2) -0.001(2) 0.0079(19)
O14 0.041(2) 0.041(2) 0.029(2) -0.0075(19) 0.0070(19) 0.0111(18)
O15 0.033(2) 0.0297(19) 0.035(2) -0.0004(18) 0.005(2) 0.0028(16)
C16 0.043(3) 0.043(3) 0.040(4) 0.004(3) 0.020(3) -0.001(3)
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C2 C1 C2 120.2(5) . 3_675
C2 C1 C11 121.7(4) . .
C2 C1 C11 117.9(4) 3_675 .
C1 C2 C1 119.8(5) . 2_765
O11 C11 N12 122.5(4) . .
O11 C11 C1 120.6(4) . .
N12 C11 C1 116.9(4) . .
C11 N12 C13 120.6(4) . .
N12 C13 C14 110.3(5) . .
N12 C13 C131 113.3(4) . .
C14 C13 C131 110.7(4) . .
C132 C131 C13 113.2(5) . .
C132 C131 C133 110.7(5) . .
C13 C131 C133 109.9(5) . .
O14 C14 O15 123.6(5) . .
O14 C14 C13 125.0(4) . .
O15 C14 C13 111.4(5) . .
C14 O15 C16 116.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.382(7) .
C1 C2 1.397(7) 3_675
C1 C11 1.508(6) .
C2 C1 1.397(7) 2_765
C11 O11 1.236(6) .
C11 N12 1.353(6) .
N12 C13 1.451(6) .
C13 C14 1.529(8) .
C13 C131 1.542(8) .
C131 C132 1.521(9) .
C131 C133 1.561(9) .
C14 O14 1.221(7) .
C14 O15 1.321(6) .
O15 C16 1.447(8) .
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_4
C2 C1 C2 C1 -0.1(11) 3_675 2_765
C11 C1 C2 C1 175.5(4) . 2_765
C2 C1 C11 O11 -136.1(6) . .
C2 C1 C11 O11 39.6(7) 3_675 .
C2 C1 C11 N12 41.8(7) . .
C2 C1 C11 N12 -142.5(5) 3_675 .
O11 C11 N12 C13 -1.6(8) . .
C1 C11 N12 C13 -179.5(5) . .
C11 N12 C13 C14 -116.7(5) . .
C11 N12 C13 C131 118.6(5) . .
N12 C13 C131 C132 68.1(7) . .
C14 C13 C131 C132 -56.5(6) . .
N12 C13 C131 C133 -56.2(6) . .
C14 C13 C131 C133 179.3(4) . .
N12 C13 C14 O14 0.6(7) . .
C131 C13 C14 O14 126.8(5) . .
N12 C13 C14 O15 180.0(4) . .
C131 C13 C14 O15 -53.8(5) . .
O14 C14 O15 C16 -0.6(8) . .
C13 C14 O15 C16 180.0(5) . .
