Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 1-(2,7-dimethylimidazo[1,2-<i>a</i>]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone monohydrate
Bibila Mayaya Bisseyou, Yvon; Ouattara, Mahama; Soro, Pénétjiligué Adama; Yao-Kakou, R. C. A.; Tenon, Abodou Jules; Acta Crystallographica Section E 75 (2019) 1934–1939; doi:10.1107/S2056989019015755

data_2243213
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and contact enrichment
 ratios of
 1-(2,7-dimethylimidazo[1,2-<i>a</i>]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone
 monohydrate
;
_journal_coeditor_code           VM2224
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1934
_journal_page_last               1939
_journal_paper_doi               10.1107/S2056989019015755
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H14 N2 O S2, H2O'
_chemical_formula_moiety         'C14 H14 N2 O S2, H2O'
_chemical_formula_sum            'C14 H16 N2 O2 S2'
_chemical_formula_weight         308.41
_chemical_name_systematic
'1-(2,7-Dimethylimidazo[1,2-<i>a</i>]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone monohydrate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.3247(7)
_cell_length_b                   28.3247(7)
_cell_length_c                   7.2820(2)
_cell_measurement_reflns_used    22217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.024
_cell_measurement_theta_min      1.438
_cell_volume                     5842.3(3)
_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 for Windows (Farrugia, 1997), PLATON (Spek, 2009)
and <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.024
_diffrn_reflns_theta_min         2.034
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.290
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1012 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i> 2013)
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0537P)^2^+1.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2765
_reflns_number_total             3672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2224sup1.cif
_cod_data_source_block           I
_cod_database_code               2243213
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              8195
_shelx_res_checksum              23660