2-Methoxy-3-methyl-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3<i>H</i>)-one and 3-Methyl-2-methylthio-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3<i>H</i>)-one
Low, John N.; Ferguson, George; Cobo, Justo; Nogueras, Manuel; Sanchez, Adolfo; Marchal, Antonio; Acta Crystallographica Section C 54 (1998) 1355–1357; doi:10.1107/S0108270198003795

data_2007641
_publ_section_title
;2-Methoxy-3-methyl-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3<i>H</i>)-one
 and
 3-Methyl-2-methylthio-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3<i>H</i>)-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1355
_journal_page_last               1357
_journal_paper_doi               10.1107/S0108270198003795
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H22 N3 O2 P'
_chemical_formula_sum            'C24 H22 N3 O2 P'
_chemical_formula_weight         415.42
_chemical_name_systematic
;
2-methoxy-3-methyl-6-[(triphenylphosphoranylidene)amino]pyrimidin-4(3H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.929(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.599(2)
_cell_length_b                   13.957(2)
_cell_length_c                   18.105(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      10.20
_cell_volume                     4172.0(10)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius 1992)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1992)'
_computing_data_reduction        'NRCVAX94 (Gabe et al., 1989)'
_computing_molecular_graphics    'NRCVAX94 and PLATON (Spek, 1998)'
_computing_publication_material  'NRCVAX94 and SHELXL93'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    NRCVAX94
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4693
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        'no decay, variation 2.1'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.964
_refine_ls_goodness_of_fit_obs   1.207
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      1.207
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_obs          .0392
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1128
_refine_ls_wR_factor_obs         .1007
_reflns_number_observed          2432
_reflns_number_total             4543
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ln1053.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0626P)^2^] 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^)+(0.0626P)^2^]
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      'I 2/a'
_cod_database_code               2007641