Conformational studies of hydantoin-5-acetic acid and orotic acid
Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael; Acta Crystallographica Section C 68 (2012) o92–o98; doi:10.1107/S0108270112001151

data_2018390
_publ_section_title
;
 Conformational studies of hydantoin-5-acetic acid and orotic acid
;
_journal_coeditor_code           SK3419
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o92
_journal_page_last               o98
_journal_paper_doi               10.1107/S0108270112001151
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '3C2 H8 N + , 3C5 H3 N2 O4 - , C5 H4 N2 O4'
_chemical_formula_moiety         '3(C2 H8 N +), 3(C5 H3 N2 O4 -), C5 H4 N2 O4'
_chemical_formula_sum            'C26 H37 N11 O16'
_chemical_formula_weight         759.67
_chemical_name_common
;
dimethylammonium orotate--orotic acid (3/1)
;
_chemical_name_systematic
;
tris(dimethylammonium)
tris(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate)
2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0176(14)
_cell_length_b                   18.026(4)
_cell_length_c                   12.906(3)
_cell_measurement_reflns_used    7480
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.885
_cell_measurement_theta_min      3.365
_cell_volume                     1626.5(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and XP (Sheldrick, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                2207
_reflns_number_total             2968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3419.cif
_cod_data_source_block           IIc
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018390
_cod_database_fobs_code          2018390