Crystal structure of dimethyl (2E)-2-[(tert-butylamino)-(1,3-dimethyl- 2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]but-2-enedioate, C~17~H~23~N~3~O~7~
Zonouzi, A.; Rahmani, H.; Samareh Afsari, H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 133–134; doi:

data_8101936
_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, 
C~17~H~23~N~3~O~7~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur 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 P2~1~/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/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/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 
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_cod_original_cell_volume        1842.1(6)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101936