1-(2-Methylimidazo[1,2-<i>a</i>]pyridin-3-yl)-3,3-bis(methylsulfanyl)prop-2-enone monohydrate
Bibila Mayaya Bisseyou, Yvon; Sissouma, Drissa; Goulizan Bi, Severin D.; Ouattara, Mahama; Yao-Kakou, R. C. A.; Acta Crystallographica Section E 65 (2009) o1698–o1699; doi:10.1107/S1600536809023514

data_2222243
_publ_section_title
;1-(2-Methylimidazo[1,2-<i>a</i>]pyridin-3-yl)-3,3-bis(methylsulfanyl)prop-2-enone
 monohydrate
;
_journal_coeditor_code           BQ2145
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1698
_journal_page_last               o1699
_journal_paper_doi               10.1107/S1600536809023514
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H14 N2 O S2, H2 O'
_chemical_formula_moiety         'C13 H14 N2 O S2, H2 O'
_chemical_formula_sum            'C13 H16 N2 O2 S2'
_chemical_formula_weight         296.41
_chemical_melting_point          430
_chemical_name_systematic
;
1-(2-Methylimidazo[1,2-<i>a</i>]pyridin-3-yl)-3,3-bis(methylsulfanyl)prop-
2-enone monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.14050(10)
_cell_length_b                   17.7653(3)
_cell_length_c                   31.3919(6)
_cell_measurement_reflns_used    11253
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     2866.79(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11253
_diffrn_reflns_theta_full        28.056
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         1.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       1.055(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + (0.04P)^2^ + 3.2P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1375
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2344
_reflns_number_total             4202
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bq2145.cif
_cod_data_source_block           I
_cod_database_code               2222243
_cod_database_fobs_code          2222243