An experimental and computational investigation of the elusive anhydrous form of Oxyma-B
Prohens, Rafel; Barbas, Rafael; de la Torre, Beatriz G.; Albericio, Fernando; Frontera, Antonio; CrystEngComm 25 (2023) 5818–5826; doi:10.1039/D3CE00741C

data_7247415
_publ_section_title
;
 An experimental and computational investigation of the elusive anhydrous
 form of Oxyma-B
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5818
_journal_page_last               5826
_journal_paper_doi               10.1039/D3CE00741C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_iupac
5-(hydroxyimino)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
_chemical_formula_moiety         'C6 H7 N3 O4'
_chemical_formula_structural     'C6 H7 N3 O4'
_chemical_formula_sum            'C6 H7 N3 O4'
_chemical_formula_weight         185.1
_chemical_name_common            Oxyma_B
_chemical_name_systematic        'Oxyma B'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.292(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.9305(5)
_cell_length_b                   7.0439(2)
_cell_length_c                   15.4405(6)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.0098
_cell_measurement_theta_min      2.0096
_cell_volume                     1553.38(10)
_computing_data_collection       FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Fox/ObjCryst
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical X'pert PRO MPD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.5831
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013133
_pd_meas_2theta_range_max        69.99180
_pd_meas_2theta_range_min        1.99160
_pd_meas_number_of_points        5180
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.013133
_pd_proc_2theta_range_max        70.0098
_pd_proc_2theta_range_min        2.0096
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        7.7318
_pd_proc_ls_prof_wR_expected     1.6361
_pd_proc_ls_prof_wR_factor       11.9281
_pd_proc_wavelength              1.540590
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   56.8
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            14.3642
_refine_ls_shift/su_max          0.01
_cod_data_source_file            d3ce00741c2.cif
_cod_data_source_block           Oxyma_B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247415.cif.
;
_cod_original_cell_volume        1553.37(10)
_cod_database_code               7247415
_pd_proc_ls_prof_cr_factor       23.2522
_pd_proc_ls_prof_cwr_factor      25.9183
_pd_proc_ls_prof_cwr_expected    3.5550
_pd_proc_ls_prof_chi2            53.1543
_pd_proc_ls_prof_echi2           56.7983