#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/19/8101936.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_8101936
loop_
_publ_author_name
'Zonouzi, A.'
'Rahmani, H.'
'Samareh Afsari, H.'
_publ_section_title
;
Crystal structure of dimethyl (2E)-2-[(tert-butylamino)-(1,3-dimethyl-
2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]but-2-enedioate, 
C₁₇H₂₃N₃O₇
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              133
_journal_page_last               134
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C17 H23 N3 O7'
_chemical_formula_sum            'C17 H23 N3 O7'
_chemical_formula_weight         381.38
_chemical_name_systematic
; 
dimethyl-(2E)-2-[(tert-butylamino)(1,3-dimethyl-2,4,6-
trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]but-2-enedioate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.231(3)
_cell_length_b                   15.641(3)
_cell_length_c                   7.8003(16)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.50
_cell_measurement_theta_min      4.20
_cell_volume                     1842.2(6)
_computing_cell_refinement       'Siemens P3/PC (Siemens, 1989)'
_computing_data_collection       'Siemens P3/PC (Siemens, 1989)'
_computing_data_reduction        'Siemens P3/PC (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL PLUS 5 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL PLUS 5 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL PLUS 5 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL PLUS 5 (Sheldrick, 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rebuild Syntex P2₁/Siemens P3'
_diffrn_measurement_method       omega/2theta
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4756
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0395
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3088
_reflns_number_total             4438
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1732.cff
_cod_data_source_block           ZON6
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1842.1(6)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101936
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_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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.01022(8) 0.57960(9) -0.29710(16) 0.0545(3) Uani 1 4 e d . . .
O2 O 0.11606(6) 0.67540(6) 0.22304(13) 0.0336(2) Uani 1 4 e d . . .
O3 O 0.21808(7) 0.42464(6) -0.02431(14) 0.0347(2) Uani 1 4 e d . . .
O4 O 0.35496(7) 0.33344(7) 0.29366(18) 0.0492(3) Uani 1 4 e d . . .
O5 O 0.22622(6) 0.38482(6) 0.35838(13) 0.0305(2) Uani 1 4 e d . . .
O6 O 0.38104(7) 0.63886(6) 0.08469(16) 0.0405(3) Uani 1 4 e d . . .
N1 N 0.10315(8) 0.50131(8) -0.15913(16) 0.0319(3) Uani 1 4 e d . . .
H1N H 0.2093 0.6393 0.3700 0.035 Uiso 1 4 e d R . .
C2 C 0.04542(9) 0.57023(10) -0.17236(19) 0.0350(3) Uani 1 4 e d . . .
N3 N 0.05359(7) 0.62701(8) -0.03675(16) 0.0305(3) Uani 1 4 e d . . .
C4 C 0.11719(8) 0.62122(8) 0.10739(18) 0.0260(3) Uani 1 4 e d . . .
C5 C 0.18040(8) 0.55290(8) 0.11084(17) 0.0237(3) Uani 1 4 e d . . .
C6 C 0.17141(9) 0.48854(8) -0.02261(18) 0.0265(3) Uani 1 4 e d . . .
O7 O 0.51661(6) 0.58127(6) 0.14226(16) 0.0406(3) Uani 1 4 e d . . .
C7 C 0.25000(8) 0.54701(8) 0.24886(17) 0.0226(3) Uani 1 4 e d . . .
C8 C 0.32100(8) 0.48092(8) 0.24484(17) 0.0242(3) Uani 1 4 e d . . .
C9 C 0.40014(9) 0.49706(8) 0.19767(19) 0.0280(3) Uani 1 4 e d . . .
H9A H 0.4408 0.4524 0.2048 0.034 Uiso 1 4 e calc R . .
N10 N 0.25392(7) 0.60005(7) 0.38115(15) 0.0267(2) Uani 1 4 e d . . .
C11 C 0.31244(9) 0.60687(9) 0.54965(19) 0.0314(3) Uani 1 4 e d . . .
C12 C 0.26287(12) 0.66871(12) 0.6541(2) 0.0470(4) Uani 1 4 e d . . .
H12A H 0.2052 0.6461 0.6646 0.070 Uiso 1 4 e calc R . .
H12B H 0.2568 0.7230 0.5963 0.070 Uiso 1 4 e calc R . .
H12C H 0.2954 0.6760 0.7672 0.070 Uiso 1 4 e calc R . .
C13 C 0.32327(12) 0.52102(10) 0.6413(2) 0.0435(4) Uani 1 4 e d . . .
H13A H 0.2661 0.4953 0.6429 0.065 Uiso 1 4 e calc R . .
H13B H 0.3511 0.5293 0.7578 0.065 Uiso 1 4 e calc R . .
H13C H 0.3594 0.4842 0.5811 0.065 Uiso 1 4 e calc R . .
C14 C 0.40235(10) 0.64501(10) 0.5262(2) 0.0414(4) Uani 1 4 e d . . .
H14A H 0.3939 0.6947 0.4537 0.062 Uiso 1 4 e calc R . .
H14B H 0.4366 0.6034 0.4733 0.062 Uiso 1 4 e calc R . .
H14C H 0.4331 0.6609 0.6370 0.062 Uiso 1 4 e calc R . .
C15 C 0.30383(9) 0.39113(8) 0.29988(19) 0.0292(3) Uani 1 4 e d . . .
C16 C 0.20480(11) 0.30075(9) 0.4172(2) 0.0416(4) Uani 1 4 e d . . .
H16A H 0.1465 0.3014 0.4513 0.062 Uiso 1 4 e calc R . .
H16B H 0.2470 0.2846 0.5141 0.062 Uiso 1 4 e calc R . .
H16C H 0.2066 0.2603 0.3252 0.062 Uiso 1 4 e calc R . .
C17 C 0.42862(9) 0.58045(9) 0.13473(19) 0.0288(3) Uani 1 4 e d . . .
C18 C 0.55686(11) 0.66181(10) 0.1052(3) 0.0520(5) Uani 1 4 e d . . .
H18A H 0.6190 0.6534 0.1011 0.078 Uiso 1 4 e calc R . .
H18B H 0.5489 0.7024 0.1942 0.078 Uiso 1 4 e calc R . .
H18C H 0.5294 0.6831 -0.0044 0.078 Uiso 1 4 e calc R . .
C19 C 0.08988(11) 0.43914(11) -0.3003(2) 0.0435(4) Uani 1 4 e d . . .
H19A H 0.0988 0.4665 -0.4068 0.065 Uiso 1 4 e calc R . .
H19B H 0.0307 0.4170 -0.3097 0.065 Uiso 1 4 e calc R . .
H19C H 0.1315 0.3931 -0.2770 0.065 Uiso 1 4 e calc R . .
C20 C -0.00951(10) 0.69834(11) -0.0484(2) 0.0410(4) Uani 1 4 e d . . .
H20A H -0.0688 0.6763 -0.0595 0.062 Uiso 1 4 e calc R . .
H20B H -0.0023 0.7327 -0.1476 0.062 Uiso 1 4 e calc R . .
H20C H 0.0014 0.7327 0.0542 0.062 Uiso 1 4 e calc R . .
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
_geom_angle_publ_flag
C15 O5 C16 115.21(11) . . ?
C2 N1 C6 124.57(12) . . ?
C2 N1 C19 115.91(12) . . ?
C6 N1 C19 119.51(12) . . ?
O1 C2 N3 121.52(14) . . ?
O1 C2 N1 121.57(14) . . ?
N3 C2 N1 116.91(12) . . ?
C2 N3 C4 124.38(12) . . ?
C2 N3 C20 116.80(12) . . ?
C4 N3 C20 118.81(12) . . ?
O2 C4 N3 118.06(11) . . ?
O2 C4 C5 124.63(12) . . ?
N3 C4 C5 117.31(12) . . ?
C7 C5 C4 119.83(12) . . ?
C7 C5 C6 119.73(11) . . ?
C4 C5 C6 120.40(12) . . ?
O3 C6 N1 118.74(12) . . ?
O3 C6 C5 125.17(12) . . ?
N1 C6 C5 116.09(12) . . ?
C17 O7 C18 116.69(12) . . ?
N10 C7 C5 120.53(11) . . ?
N10 C7 C8 119.41(11) . . ?
C5 C7 C8 120.05(11) . . ?
C9 C8 C7 123.88(11) . . ?
C9 C8 C15 117.05(11) . . ?
C7 C8 C15 119.06(11) . . ?
C8 C9 C17 125.12(12) . . ?
C8 C9 H9A 117.4 . . ?
C17 C9 H9A 117.4 . . ?
C7 N10 C11 133.99(11) . . ?
C7 N10 H1N 113.1 . . ?
C11 N10 H1N 112.8 . . ?
N10 C11 C13 111.52(12) . . ?
N10 C11 C14 111.37(12) . . ?
C13 C11 C14 110.96(13) . . ?
N10 C11 C12 103.61(11) . . ?
C13 C11 C12 109.83(14) . . ?
C14 C11 C12 109.29(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O5 124.90(12) . . ?
O4 C15 C8 123.70(13) . . ?
O5 C15 C8 111.39(11) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O7 124.60(13) . . ?
O6 C17 C9 126.09(13) . . ?
O7 C17 C9 109.31(11) . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.2125(18) . ?
O2 C4 1.2394(17) . ?
O3 C6 1.2274(16) . ?
O4 C15 1.1971(17) . ?
O5 C15 1.3253(17) . ?
O5 C16 1.4440(17) . ?
O6 C17 1.1992(17) . ?
N1 C2 1.3863(19) . ?
N1 C6 1.4017(18) . ?
N1 C19 1.4631(19) . ?
C2 N3 1.374(2) . ?
N3 C4 1.3876(18) . ?
N3 C20 1.4676(18) . ?
C4 C5 1.4361(18) . ?
C5 C7 1.4115(18) . ?
C5 C6 1.4417(19) . ?
O7 C17 1.3338(16) . ?
O7 C18 1.4468(18) . ?
C7 N10 1.3193(17) . ?
C7 C8 1.4993(17) . ?
C8 C9 1.3297(18) . ?
C8 C15 1.5015(18) . ?
C9 C17 1.4785(19) . ?
C9 H9A 0.9300 . ?
N10 C11 1.4921(18) . ?
N10 H1N 0.9118 . ?
C11 C13 1.520(2) . ?
C11 C14 1.526(2) . ?
C11 C12 1.527(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
_geom_hbond_publ_flag
N10 H1N O2 1_555 0.91 1.79 2.5768(15) 142 y
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 O1 177.05(15) . . . . ?
C19 N1 C2 O1 -2.8(2) . . . . ?
C6 N1 C2 N3 -3.6(2) . . . . ?
C19 N1 C2 N3 176.61(13) . . . . ?
O1 C2 N3 C4 -178.24(14) . . . . ?
N1 C2 N3 C4 2.4(2) . . . . ?
O1 C2 N3 C20 1.3(2) . . . . ?
N1 C2 N3 C20 -178.04(13) . . . . ?
C2 N3 C4 O2 -178.17(13) . . . . ?
C20 N3 C4 O2 2.3(2) . . . . ?
C2 N3 C4 C5 2.4(2) . . . . ?
C20 N3 C4 C5 -177.18(13) . . . . ?
O2 C4 C5 C7 -3.4(2) . . . . ?
N3 C4 C5 C7 175.99(12) . . . . ?
O2 C4 C5 C6 174.38(13) . . . . ?
N3 C4 C5 C6 -6.23(19) . . . . ?
C2 N1 C6 O3 179.51(13) . . . . ?
C19 N1 C6 O3 -0.7(2) . . . . ?
C2 N1 C6 C5 -0.1(2) . . . . ?
C19 N1 C6 C5 179.67(13) . . . . ?
C7 C5 C6 O3 3.3(2) . . . . ?
C4 C5 C6 O3 -174.50(13) . . . . ?
C7 C5 C6 N1 -177.08(12) . . . . ?
C4 C5 C6 N1 5.13(19) . . . . ?
C4 C5 C7 N10 4.91(19) . . . . ?
C6 C5 C7 N10 -172.89(12) . . . . ?
C4 C5 C7 C8 -174.21(11) . . . . ?
C6 C5 C7 C8 7.99(18) . . . . ?
N10 C7 C8 C9 -79.93(18) . . . . ?
C5 C7 C8 C9 99.19(16) . . . . ?
N10 C7 C8 C15 98.89(15) . . . . ?
C5 C7 C8 C15 -81.98(16) . . . . ?
C7 C8 C9 C17 -3.1(2) . . . . ?
C15 C8 C9 C17 178.10(13) . . . . ?
C5 C7 N10 C11 174.30(13) . . . . ?
C8 C7 N10 C11 -6.6(2) . . . . ?
C7 N10 C11 C13 -47.6(2) . . . . ?
C7 N10 C11 C14 76.94(19) . . . . ?
C7 N10 C11 C12 -165.69(15) . . . . ?
C16 O5 C15 O4 -0.1(2) . . . . ?
C16 O5 C15 C8 -178.97(12) . . . . ?
C9 C8 C15 O4 -4.5(2) . . . . ?
C7 C8 C15 O4 176.57(14) . . . . ?
C9 C8 C15 O5 174.34(13) . . . . ?
C7 C8 C15 O5 -4.56(18) . . . . ?
C18 O7 C17 O6 7.1(2) . . . . ?
C18 O7 C17 C9 -172.76(14) . . . . ?
C8 C9 C17 O6 -16.0(3) . . . . ?
C8 C9 C17 O7 163.83(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653896
