A Dimeric Uracil Derivative
Yamaguchi, K.; Tanaka, H.; Matsumoto, K.; Kittaka, A.; Miyasaka, T.; Acta Crystallographica Section C 51 (1995) 754–756; doi:10.1107/S0108270194001034

data_2003305
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 A Dimeric Uracil Derivative
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              754
_journal_page_last               756
_journal_paper_doi               10.1107/S0108270194001034
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
chemical synthesis
;
_chemical_formula_moiety         'C14 H18 N4 O5'
_chemical_formula_sum            'C14 H18 N4 O5'
_chemical_formula_weight         322.32
_chemical_name_systematic
;
5-Ethoxymethyl-1-[1-ethyl-2,4-dioxo-5-
(pyrimidinyl)methyl]uracil
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.58(2)
_cell_angle_beta                 105.39(2)
_cell_angle_gamma                113.84(3)
_cell_formula_units_Z            2
_cell_length_a                   9.326(2)
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_cell_length_c                   7.964(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      28.0
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_computing_cell_refinement       'RCRYSTAN (Rigaku Corporation, 1985b)'
_computing_data_collection       'AFD (Rigaku Corporation, 1985a)'
_computing_data_reduction        'FASE (Yamaguchi, 1993)'
_computing_molecular_graphics    'ACV (Stardent Computer Inc., 1990)'
_computing_publication_material  'XPACK (Yamaguchi, 1987)'
_computing_structure_refinement  'RCRYSTAN (Rigaku Corporation, 1985b)'
_computing_structure_solution    'SAPI85 (Yao et al., 1985)'
_diffrn_measurement_device       'Rigaku AFC-5'
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2531
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2099
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.005F^2^]'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            as1096.cif
_cod_data_source_block           9305TNK
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.005F^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) + 0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        767.5(3)
_cod_database_code               2003305