4-Amino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexenylmethyl)-1-methyl-2-(methylsulfanyl)pyrimidin-6(1<i>H</i>)-one: hydrogen-bonded chains are π-stacked in pairs
Low, John N.; Cobo, Justo; Cruz, Silvia; Quiroga, Jairo; Glidewell, Christopher; Acta Crystallographica Section C 60 (2004) o191–o193; doi:10.1107/S0108270104001118

data_2013873
_publ_section_title
;4-Amino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexenylmethyl)-1-methyl-2-(methylsulfanyl)pyrimidin-6(1<i>H</i>)-one:
 hydrogen-bonded chains are \p-stacked in pairs
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o191
_journal_page_last               o193
_journal_paper_doi               10.1107/S0108270104001118
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H21 N3 O3 S'
_chemical_formula_moiety         'C15 H21 N3 O3 S'
_chemical_formula_sum            'C15 H21 N3 O3 S'
_chemical_formula_weight         323.41
_chemical_name_systematic
;
4-Amino-1-methyl-5-(2-hydroxy-4,4-dimethyl-2-oxocyclohexenylmethyl)-
2-(methylsulfanyl)pyrimidin-6(1H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.128(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5524(2)
_cell_length_b                   7.1370(3)
_cell_length_c                   28.6208(11)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.35
_cell_volume                     1540.41(10)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    ' PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18675
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.5167P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2600
_reflns_number_total             3586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1697.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        1540.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013873
_cod_database_fobs_code          2013873