2-<i>tert</i>-Butyloxymethyl-6-cyano-2,3-dihydro-5<i>H</i>-oxazolo[3,2-<i>a</i>]pyrimidin-5-one
Chaimbault, Corinne; Leger, Jean Michel; Bosc, Jean-Jacques; Jarry, Christian; Acta Crystallographica Section C 56 (2000) e29–e30; doi:10.1107/S0108270199016285

data_2010567
_publ_section_title
2-<i>tert</i>-Butyloxymethyl-6-cyano-2,3-dihydro-5<i>H</i>-oxazolo[3,2-<i>a</i>]pyrimidin-5-one
_journal_data_validation_number  IUC9900187
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e29
_journal_page_last               e30
_journal_paper_doi               10.1107/S0108270199016285
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H15 N3 O3'
_chemical_formula_weight         249.27
_chemical_melting_point          375
_chemical_name_systematic
6-Cyano-2,3-dihydro-2-(tertiobutyloxy)methyl-5H-oxazolo[3,2-a]pyrimidin-5-one,
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9030(10)
_cell_length_b                   10.895(2)
_cell_length_c                   10.3430(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.93
_cell_measurement_theta_min      3.95
_cell_volume                     1262.3(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Nonius (unpublished)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    .0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2060
_diffrn_reflns_theta_max         64.93
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .798
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .854
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .02
_refine_diff_density_max         .24
_refine_diff_density_min         -.17
_refine_ls_extinction_coef       .0023(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          .104
_refine_ls_R_factor_gt           .057
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.5706P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .160
_refine_ls_wR_factor_ref         .1312
_reflns_number_gt                1243
_reflns_number_total             2060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.5706P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0738P)^2^+0.5706P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010567
_cod_database_fobs_code          2010567