2-[1-(Hydroxyimino)ethyl]-2,5,5-trimethylperhydropyrimidine–butane-2,3-dione monooxime (1/1)
Elerman, Yalc̨ın; Kara, Hülya; Prout, Keith; Johnston, Andrew; Acta Crystallographica Section C 57 (2001) 1222–1224; doi:10.1107/S0108270101012926

data_2012239
_publ_section_title
;2-[1-(Hydroxyimino)ethyl]-2,5,5-trimethylperhydropyrimidine--butane-2,3-dione
 monooxime (1/1)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1222
_journal_page_last               1224
_journal_paper_doi               10.1107/S0108270101012926
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H19 N3 O , C4 H7 N O2'
_chemical_formula_moiety         'C9 H19 N3 O , C4 H7 N O2'
_chemical_formula_sum            'C13 H26 N4 O3'
_chemical_formula_weight         286.38
_chemical_name_systematic
;
2-[1-(Hydroxyimino)ethyl]-2,5,5-trimethylperhydropyrimidine-butane-2,3-dione
monoxime (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.095(3)
_cell_angle_beta                 86.747(3)
_cell_angle_gamma                67.554(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4630(3)
_cell_length_b                   8.3080(5)
_cell_length_c                   16.3530(9)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     790.65(8)
_computing_cell_refinement       'DIP2000 software and DENZO'
_computing_data_collection
'DIP2000 software (Enraf-Nonius, 1995) and DENZO (Otwinowski & Minor, 1996)'
_computing_data_reduction        'DIP2000 software and DENZO'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .905
_diffrn_measurement_device_type  'Enraf-Nonius DIP2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9950
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         .00
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_T_max  .965
_exptl_absorpt_correction_T_min  .950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             312.06
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .24
_refine_diff_density_min         -.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .942
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2703
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979),
3.62 1.39 2.47
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                2703
_reflns_number_total             2989
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bj1033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012239