5-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3-methyl-2-(methylsulfanyl)-6-phenyl-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one monohydrate: complex sheets generated by multiple hydrogen bonds
Cruz, Silvia; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 62 (2006) o554–o556; doi:10.1107/S0108270106027557

data_2015581
_publ_section_title
;5-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3-methyl-2-(methylsulfanyl)-6-phenyl-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
 monohydrate: complex sheets generated by multiple hydrogen bonds
;
_journal_coeditor_code           SK3043
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o554
_journal_page_last               o556
_journal_paper_doi               10.1107/S0108270106027557
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H23 N3 O3 S, H2 O'
_chemical_formula_moiety         'C22 H23 N3 O3 S, H2 O'
_chemical_formula_sum            'C22 H25 N3 O4 S'
_chemical_formula_weight         427.51
_chemical_name_systematic
;
5-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3-methyl-2-(methylsulfanyl)-
6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4(3H)-one monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.5471(10)
_cell_angle_beta                 110.5868(10)
_cell_angle_gamma                104.4677(11)
_cell_formula_units_Z            2
_cell_length_a                   9.11880(12)
_cell_length_b                   11.3095(2)
_cell_length_c                   11.6526(2)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.57
_cell_volume                     1056.98(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26102
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.591
_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     272
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                3874
_reflns_number_total             4836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3043.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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2015581
_cod_database_fobs_code          2015581