(<i>E</i>)- and (<i>Z</i>)-Enamine Dewar Pyrimidinones
Kakuda, H.; Takahashi, Y.; Hirokami, S.-i.; Acta Crystallographica Section C 51 (1995) 2647–2650; doi:10.1107/S0108270195005841

data_2004282
_publ_section_title
;
 (<i>E</i>)- and (<i>Z</i>)-Enamine Dewar Pyrimidinones
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2647
_journal_page_last               2650
_journal_paper_doi               10.1107/S0108270195005841
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H12 N2 O3'
_chemical_formula_sum            'C9 H12 N2 O3'
_chemical_formula_weight         196.21
_chemical_melting_point          425
_chemical_name_systematic
;
(Z)-3-[(Methoxycarbonyl)methylene]-1,6-dimethyl-2,6-diazabicyclo
[2.2.0]hexan-5-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.076(4)
_cell_length_b                   9.925(3)
_cell_length_c                   11.833(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.72
_cell_measurement_theta_min      36.45
_cell_volume                     1004.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1992)'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985), DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2235
_diffrn_reflns_theta_max         27.4894
_diffrn_standards_decay_%        0.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0990
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.15160
_refine_diff_density_min         -0.11560
_refine_ls_extinction_coef       '1.555 x 10^-6^'
_refine_ls_extinction_method
'Zachariasen_type_2_Gaussian_isotropic (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1380
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          1380
_reflns_number_total             2107
_reflns_observed_criterion       ref_observed_if_I_>_3.00_\s(I)
_cod_data_source_file            kh1034.cif
_cod_data_source_block           Z-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0009F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1004.1(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004282