#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/98/1519866.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_1519866
loop_
_publ_author_name
'Murphy, P J.'
'Stephenson, Richard'
'Hursthouse, Michael B.'
_publ_section_title
;
 {(2E,4R)-2-[(tert-butoxycarbonyl)imino]imidazolidin-4-yl}methyl
 tert-butyl carbonate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              259
_journal_year                    2007
_chemical_formula_sum            'C14 H25 N3 O5'
_chemical_formula_weight         315.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.174(4)
_cell_angle_beta                 97.221(4)
_cell_angle_gamma                110.245(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0231(6)
_cell_length_b                   9.1863(6)
_cell_length_c                   12.5757(9)
_cell_measurement_reflns_used    3912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     910.31(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17747
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0088(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0883
_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)+(0.0000P)²+1.5038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2743
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-259.cif
_cod_data_source_block           2006src1256
_cod_depositor_comments
;
Citation :
Murphy, P J and Stephenson, Richard and Hursthouse, Michael B. (2007) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/259)

More at:
http://ecrystals.chem.soton.ac.uk/259/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core 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 the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        910.30(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.7191(4) 0.8707(4) -0.4040(3) 0.0344(8) Uani 1 1 d . . .
C2 C 0.8173(5) 0.7886(6) -0.4685(3) 0.0558(11) Uani 1 1 d . . .
H22A H 0.8087 0.6896 -0.4501 0.084 Uiso 1 1 calc R . .
H22B H 0.9318 0.8661 -0.4462 0.084 Uiso 1 1 calc R . .
H22C H 0.7745 0.7573 -0.5509 0.084 Uiso 1 1 calc R . .
C3 C 0.7286(5) 1.0240(4) -0.4305(3) 0.0464(9) Uani 1 1 d . . .
H20A H 0.6643 1.0742 -0.3879 0.070 Uiso 1 1 calc R . .
H20B H 0.6851 0.9938 -0.5126 0.070 Uiso 1 1 calc R . .
H20C H 0.8425 1.1032 -0.4080 0.070 Uiso 1 1 calc R . .
C4 C 0.5449(4) 0.7471(5) -0.4305(3) 0.0454(9) Uani 1 1 d . . .
H18A H 0.5441 0.6494 -0.4130 0.068 Uiso 1 1 calc R . .
H18B H 0.4934 0.7142 -0.5116 0.068 Uiso 1 1 calc R . .
H18C H 0.4843 0.7977 -0.3840 0.068 Uiso 1 1 calc R . .
C5 C 0.7491(4) 0.9919(4) -0.1976(3) 0.0267(7) Uani 1 1 d . . .
C6 C 0.8132(3) 1.0848(3) -0.0004(2) 0.0252(7) Uani 1 1 d . . .
C7 C 0.7061(4) 1.2085(4) 0.1378(3) 0.0292(7) Uani 1 1 d . . .
H14A H 0.6015 1.1643 0.1587 0.035 Uiso 1 1 calc R . .
H14B H 0.7440 1.3300 0.1595 0.035 Uiso 1 1 calc R . .
C8 C 0.8355(4) 1.1607(4) 0.1948(3) 0.0267(7) Uani 1 1 d . . .
H10 H 0.9192 1.2608 0.2571 0.032 Uiso 1 1 calc R . .
C9 C 0.7674(4) 1.0245(4) 0.2422(3) 0.0286(7) Uani 1 1 d . . .
H13A H 0.8543 0.9909 0.2687 0.034 Uiso 1 1 calc R . .
H13B H 0.7239 1.0636 0.3079 0.034 Uiso 1 1 calc R . .
C10 C 0.5498(4) 0.7670(4) 0.1885(3) 0.0270(7) Uani 1 1 d . . .
C11 C 0.3085(4) 0.5067(4) 0.1094(3) 0.0324(7) Uani 1 1 d . . .
C12 C 0.3913(4) 0.4018(4) 0.1408(3) 0.0417(9) Uani 1 1 d . . .
H21A H 0.4608 0.4600 0.2187 0.063 Uiso 1 1 calc R . .
H21B H 0.4581 0.3811 0.0875 0.063 Uiso 1 1 calc R . .
H21C H 0.3086 0.2963 0.1367 0.063 Uiso 1 1 calc R . .
C13 C 0.2157(4) 0.5599(4) 0.1956(3) 0.0422(9) Uani 1 1 d . . .
H19A H 0.2890 0.6145 0.2723 0.063 Uiso 1 1 calc R . .
H19B H 0.1240 0.4625 0.1941 0.063 Uiso 1 1 calc R . .
H19C H 0.1744 0.6370 0.1756 0.063 Uiso 1 1 calc R . .
C14 C 0.1995(4) 0.4216(4) -0.0108(3) 0.0383(8) Uani 1 1 d . . .
H15A H 0.1478 0.4926 -0.0288 0.057 Uiso 1 1 calc R . .
H15B H 0.1153 0.3163 -0.0162 0.057 Uiso 1 1 calc R . .
H15C H 0.2650 0.4010 -0.0652 0.057 Uiso 1 1 calc R . .
N1 N 0.8496(3) 1.0201(3) -0.0970(2) 0.0258(6) Uani 1 1 d . . .
N2 N 0.6901(3) 1.1306(3) 0.0165(2) 0.0294(6) Uani 1 1 d . . .
H2 H 0.6098 1.1157 -0.0385 0.035 Uiso 1 1 calc R . .
N3 N 0.9081(3) 1.1127(3) 0.1005(2) 0.0267(6) Uani 1 1 d . . .
H1 H 1.0023 1.1031 0.1087 0.032 Uiso 1 1 calc R . .
O1 O 0.8027(2) 0.9156(3) -0.28391(17) 0.0322(5) Uani 1 1 d . . .
O2 O 0.6291(3) 1.0238(3) -0.21328(18) 0.0326(5) Uani 1 1 d . . .
O3 O 0.6389(2) 0.8862(2) 0.15265(17) 0.0266(5) Uani 1 1 d . . .
O4 O 0.5773(3) 0.7642(3) 0.28342(18) 0.0366(6) Uani 1 1 d . . .
O5 O 0.4315(2) 0.6561(2) 0.09831(17) 0.0276(5) Uani 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 0.0016 '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
O1 C1 C3 110.4(3) . .
O1 C1 C4 110.8(3) . .
C3 C1 C4 112.0(3) . .
O1 C1 C2 102.3(2) . .
C3 C1 C2 111.1(3) . .
C4 C1 C2 109.7(3) . .
C1 C2 H22A 109.5 . .
C1 C2 H22B 109.5 . .
H22A C2 H22B 109.5 . .
C1 C2 H22C 109.5 . .
H22A C2 H22C 109.5 . .
H22B C2 H22C 109.5 . .
C1 C3 H20A 109.5 . .
C1 C3 H20B 109.5 . .
H20A C3 H20B 109.5 . .
C1 C3 H20C 109.5 . .
H20A C3 H20C 109.5 . .
H20B C3 H20C 109.5 . .
C1 C4 H18A 109.5 . .
C1 C4 H18B 109.5 . .
H18A C4 H18B 109.5 . .
C1 C4 H18C 109.5 . .
H18A C4 H18C 109.5 . .
H18B C4 H18C 109.5 . .
O2 C5 O1 123.3(3) . .
O2 C5 N1 128.8(3) . .
O1 C5 N1 107.9(2) . .
N1 C6 N2 130.3(3) . .
N1 C6 N3 119.8(3) . .
N2 C6 N3 109.9(3) . .
N2 C7 C8 102.5(2) . .
N2 C7 H14A 111.3 . .
C8 C7 H14A 111.3 . .
N2 C7 H14B 111.3 . .
C8 C7 H14B 111.3 . .
H14A C7 H14B 109.2 . .
N3 C8 C9 112.7(2) . .
N3 C8 C7 101.4(2) . .
C9 C8 C7 114.4(2) . .
N3 C8 H10 109.4 . .
C9 C8 H10 109.4 . .
C7 C8 H10 109.4 . .
O3 C9 C8 108.1(2) . .
O3 C9 H13A 110.1 . .
C8 C9 H13A 110.1 . .
O3 C9 H13B 110.1 . .
C8 C9 H13B 110.1 . .
H13A C9 H13B 108.4 . .
O4 C10 O5 128.4(3) . .
O4 C10 O3 125.2(3) . .
O5 C10 O3 106.3(2) . .
O5 C11 C12 109.8(3) . .
O5 C11 C14 101.3(2) . .
C12 C11 C14 111.4(3) . .
O5 C11 C13 109.5(3) . .
C12 C11 C13 112.9(3) . .
C14 C11 C13 111.3(3) . .
C11 C12 H21A 109.5 . .
C11 C12 H21B 109.5 . .
H21A C12 H21B 109.5 . .
C11 C12 H21C 109.5 . .
H21A C12 H21C 109.5 . .
H21B C12 H21C 109.5 . .
C11 C13 H19A 109.5 . .
C11 C13 H19B 109.5 . .
H19A C13 H19B 109.5 . .
C11 C13 H19C 109.5 . .
H19A C13 H19C 109.5 . .
H19B C13 H19C 109.5 . .
C11 C14 H15A 109.5 . .
C11 C14 H15B 109.5 . .
H15A C14 H15B 109.5 . .
C11 C14 H15C 109.5 . .
H15A C14 H15C 109.5 . .
H15B C14 H15C 109.5 . .
C6 N1 C5 118.1(3) . .
C6 N2 C7 111.2(2) . .
C6 N2 H2 124.4 . .
C7 N2 H2 124.4 . .
C6 N3 C8 111.5(2) . .
C6 N3 H1 124.3 . .
C8 N3 H1 124.3 . .
C5 O1 C1 120.6(2) . .
C10 O3 C9 114.1(2) . .
C10 O5 C11 120.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.473(4) .
C1 C3 1.512(5) .
C1 C4 1.514(5) .
C1 C2 1.522(5) .
C2 H22A 0.9800 .
C2 H22B 0.9800 .
C2 H22C 0.9800 .
C3 H20A 0.9800 .
C3 H20B 0.9800 .
C3 H20C 0.9800 .
C4 H18A 0.9800 .
C4 H18B 0.9800 .
C4 H18C 0.9800 .
C5 O2 1.224(3) .
C5 O1 1.358(4) .
C5 N1 1.362(4) .
C6 N1 1.331(4) .
C6 N2 1.337(4) .
C6 N3 1.343(4) .
C7 N2 1.459(4) .
C7 C8 1.545(4) .
C7 H14A 0.9900 .
C7 H14B 0.9900 .
C8 N3 1.461(4) .
C8 C9 1.508(4) .
C8 H10 1.0000 .
C9 O3 1.443(3) .
C9 H13A 0.9900 .
C9 H13B 0.9900 .
C10 O4 1.197(3) .
C10 O5 1.328(4) .
C10 O3 1.344(3) .
C11 O5 1.492(3) .
C11 C12 1.509(5) .
C11 C14 1.516(5) .
C11 C13 1.527(4) .
C12 H21A 0.9800 .
C12 H21B 0.9800 .
C12 H21C 0.9800 .
C13 H19A 0.9800 .
C13 H19B 0.9800 .
C13 H19C 0.9800 .
C14 H15A 0.9800 .
C14 H15B 0.9800 .
C14 H15C 0.9800 .
N2 H2 0.8800 .
N3 H1 0.8800 .
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
N2 H2 O2 0.88 2.18 2.694(3) 117.2 .
N3 H1 N1 0.88 2.02 2.847(3) 155.5 2_775
