Redetermination of orotic acid monohydrate
Portalone, Gustavo; Acta Crystallographica Section E 64 (2008) o656–; doi:10.1107/S160053680800562X

data_2217954
_publ_section_title
;
 Redetermination of orotic acid monohydrate
;
_journal_coeditor_code           KP2160
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o656
_journal_paper_doi               10.1107/S160053680800562X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C5 H4 N2 O4, H2 O'
_chemical_formula_moiety         'C5 H4 N2 O4, H2 O'
_chemical_formula_sum            'C5 H6 N2 O5'
_chemical_formula_weight         174.12
_chemical_name_common            'orotic acid monohydrate, vitamin B~13~'
_chemical_name_systematic
;
2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate
;
_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                74.6778(12)
_cell_angle_beta                 72.3232(16)
_cell_angle_gamma                68.447(2)
_cell_formula_units_Z            2
_cell_length_a                   5.89854(14)
_cell_length_b                   6.92921(15)
_cell_length_c                   9.59160(18)
_cell_measurement_reflns_used    64781
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      3.21
_cell_volume                     342.206(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64781
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0846P)^2^+0.0376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                2048
_reflns_number_total             2340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2160.cif
_cod_data_source_block           I
_cod_original_cell_volume        342.207(13)
_cod_database_code               2217954
_cod_database_fobs_code          2217954