5-Fluoro-1-octanoyluracil
Lehmler, Hans-Joachim; Parkin, Sean; Acta Crystallographica Section C 56 (2000) e518–e519; doi:10.1107/S0108270100013056

data_2011537
_publ_section_title
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 5-Fluoro-1-octanoyluracil
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e518
_journal_page_last               e519
_journal_paper_doi               10.1107/S0108270100013056
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H17 F N2 O3'
_chemical_formula_weight         256.28
_chemical_melting_point          337.1(10)
_chemical_name_common            1-octanoyl-5-fluorouracil
_chemical_name_systematic
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5-fluoro-1-octanoylpyrimidine-2,4(1H,3H)-dione
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_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                80.27(3)
_cell_angle_beta                 85.97(3)
_cell_angle_gamma                79.13(3)
_cell_formula_units_Z            2
_cell_length_a                   5.4500(11)
_cell_length_b                   9.7410(19)
_cell_length_c                   12.307(3)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     631.9(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .0613
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4358
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    .107
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
Tmin = 0.967, Tmax = 0.996 (Estimated from crystal dimensions and \m)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate-like fragment'
_exptl_crystal_F_000             272
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .04
_refine_diff_density_max         .207
_refine_diff_density_min         -.198
_refine_ls_extinction_coef       .048(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                1562
_reflns_number_total             2277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0395.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '63--65\%C' was changed to
'337.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '63--65\%C' was changed to
'337.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011537
_cod_database_fobs_code          2011537