#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106863.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_7106863
loop_
_publ_author_name
'Bani Kanta Sarma'
'Muhammed Yousufuddin'
'Thomas Kodadek'
_publ_section_title
;
 Acyl hydrazides as peptoid sub-monomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              10590
_journal_paper_doi               10.1039/c1cc12750k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C6 H11 N3 O3'
_chemical_formula_weight         173.18
_chemical_name_systematic
;
?
;
_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                 97.832(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7784(18)
_cell_length_b                   10.846(4)
_cell_length_c                   8.480(3)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.42
_cell_volume                     435.4(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4310
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                1720
_reflns_number_total             2131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12750k.txt
_cod_data_source_block           compd1d_
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7106863
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
C1 C 0.3987(7) 0.9159(2) 0.8431(3) 0.0620(7) Uani 1 1 d .
H1A H 0.2724 0.9851 0.8306 0.093 Uiso 1 1 calc R
H1B H 0.5707 0.9366 0.8026 0.093 Uiso 1 1 calc R
H1C H 0.4401 0.8952 0.9540 0.093 Uiso 1 1 calc R
C2 C 0.2630(5) 0.8079(2) 0.7532(2) 0.0410(5) Uani 1 1 d .
C3 C 0.3490(5) 0.5595(2) 0.5624(3) 0.0405(5) Uani 1 1 d .
C4 C 0.5687(6) 0.5377(3) 0.7024(3) 0.0620(7) Uani 1 1 d .
H4A H 0.5018 0.5677 0.7971 0.093 Uiso 1 1 calc R
H4B H 0.7388 0.5805 0.6872 0.093 Uiso 1 1 calc R
H4C H 0.6067 0.4510 0.7131 0.093 Uiso 1 1 calc R
C5 C 0.0357(4) 0.7038(2) 0.4032(2) 0.0388(4) Uani 1 1 d .
H5A H -0.0565 0.7797 0.4279 0.047 Uiso 1 1 calc R
H5B H -0.1029 0.6381 0.3976 0.047 Uiso 1 1 calc R
C6 C 0.1400(4) 0.71685(19) 0.2417(2) 0.0356(4) Uani 1 1 d .
N1 N 0.3798(4) 0.77437(15) 0.6228(2) 0.0388(4) Uani 1 1 d .
H1 H 0.5246 0.8131 0.5980 0.047 Uiso 1 1 calc R
N2 N 0.2637(4) 0.67700(16) 0.5295(2) 0.0387(4) Uani 1 1 d .
N3 N -0.0633(4) 0.7295(2) 0.1210(2) 0.0537(6) Uani 1 1 d .
H3A H -0.0221 0.7388 0.0261 0.064 Uiso 1 1 calc R
H3B H -0.2371 0.7284 0.1371 0.064 Uiso 1 1 calc R
O1 O 0.0669(4) 0.75037(19) 0.7960(2) 0.0638(5) Uani 1 1 d .
O2 O 0.2423(4) 0.47525(16) 0.4763(2) 0.0548(5) Uani 1 1 d .
O3 O 0.3914(3) 0.71726(17) 0.23009(19) 0.0502(4) Uani 1 1 d .
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 0.0844(19) 0.0489(14) 0.0518(13) -0.0116(11) 0.0062(13) -0.0056(13)
C2 0.0492(12) 0.0420(11) 0.0316(9) 0.0011(8) 0.0052(8) 0.0001(9)
C3 0.0461(10) 0.0349(10) 0.0423(10) 0.0006(8) 0.0128(9) -0.0007(9)
C4 0.0704(15) 0.0480(14) 0.0629(16) 0.0086(12) -0.0079(13) 0.0033(12)
C5 0.0352(9) 0.0493(11) 0.0327(8) 0.0002(9) 0.0075(7) 0.0031(9)
C6 0.0352(9) 0.0369(10) 0.0365(9) -0.0014(8) 0.0114(7) -0.0014(8)
N1 0.0458(9) 0.0338(9) 0.0382(8) -0.0022(7) 0.0109(7) -0.0052(7)
N2 0.0444(9) 0.0378(9) 0.0329(8) -0.0028(6) 0.0019(7) 0.0018(7)
N3 0.0367(9) 0.0902(17) 0.0359(8) 0.0114(10) 0.0113(7) -0.0013(10)
O1 0.0720(11) 0.0784(13) 0.0455(9) -0.0059(9) 0.0244(8) -0.0205(10)
O2 0.0617(10) 0.0413(9) 0.0621(10) -0.0099(8) 0.0102(8) -0.0047(7)
O3 0.0333(7) 0.0679(11) 0.0515(8) 0.0034(8) 0.0134(6) 0.0003(8)
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
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
O1 C2 N1 121.6(2)
O1 C2 C1 123.0(2)
N1 C2 C1 115.3(2)
O2 C3 N2 119.0(2)
O2 C3 C4 122.8(2)
N2 C3 C4 118.1(2)
C3 C4 H4A 109.5
C3 C4 H4B 109.5
H4A C4 H4B 109.5
C3 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
N2 C5 C6 112.15(16)
N2 C5 H5A 109.2
C6 C5 H5A 109.2
N2 C5 H5B 109.2
C6 C5 H5B 109.2
H5A C5 H5B 107.9
O3 C6 N3 124.52(17)
O3 C6 C5 121.27(18)
N3 C6 C5 114.20(15)
C2 N1 N2 119.48(18)
C2 N1 H1 120.3
N2 N1 H1 120.3
C3 N2 N1 120.79(18)
C3 N2 C5 121.03(17)
N1 N2 C5 118.04(18)
C6 N3 H3A 120.0
C6 N3 H3B 120.0
H3A N3 H3B 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.497(3)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 O1 1.221(3)
C2 N1 1.354(3)
C3 O2 1.235(3)
C3 N2 1.356(3)
C3 C4 1.492(3)
C4 H4A 0.9600
C4 H4B 0.9600
C4 H4C 0.9600
C5 N2 1.449(3)
C5 C6 1.526(3)
C5 H5A 0.9700
C5 H5B 0.9700
C6 O3 1.218(2)
C6 N3 1.319(3)
N1 N2 1.389(2)
N1 H1 0.8600
N3 H3A 0.8600
N3 H3B 0.8600
