Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
Hibbs, David E.; Overgaard, Jacob; Howard, Siân T; Nguyen, Thanh Ha; Organic & biomolecular chemistry 3 (2005) 441–447; doi:10.1039/b416118a

data_7150033
_publ_section_title
;
 Experimental charge density of a potential DHO synthetase inhibitor:
 dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              441
_journal_page_last               447
_journal_paper_doi               10.1039/b416118a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C8 H12 N2 O5'
_chemical_formula_weight         216.20
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.265(2)
_cell_angle_beta                 67.994(2)
_cell_angle_gamma                71.219(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4377(2)
_cell_length_b                   8.3035(2)
_cell_length_c                   9.2515(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.63
_cell_measurement_theta_min      2.42
_cell_volume                     492.34(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device       'SMART1000 CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        53.63
_diffrn_reflns_theta_max         53.63
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.011(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         9448
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.0416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                8003
_reflns_number_total             9273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416118a.txt
_cod_data_source_block           iam
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        492.34(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150033