(<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_2004281
_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          400
_chemical_name_systematic
;
(E)-3-[(Methoxycarbonyl)methylene]-1,6-dimethyl-2,6-diazabicyclo
[2.2.0]hexan-5-one
;
_space_group_IT_number           7
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_cell_angle_beta                 92.610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   5.7557(8)
_cell_length_c                   15.656(2)
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_cell_measurement_theta_max      36.40
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_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)'
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_computing_structure_solution
'SHELXS86 (Sheldrick, 1985), DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       AFC7R
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_standards_decay_%        0.34
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.11180
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          776
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;
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        500.30(10)
_cod_original_sg_symbol_H-M      'P c'
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