Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine monohydrate
Filali, Mouad; Elmsellem, Hicham; Hökelek, Tuncer; El-Ghayoury, Abdelkrim; Stetsiuk, Oleh; El Hadrami, El Mestafa; Ben-Tama, Abdessalam; Acta Crystallographica Section E 75 (2019) 1169–1174; doi:10.1107/S2056989019009848

data_2243014
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and corrosion inhibition
 study of
 3,6-bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine
 monohydrate
;
_journal_coeditor_code           LH5910
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1169
_journal_page_last               1174
_journal_paper_doi               10.1107/S2056989019009848
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C27 H30 N4 O6, H2 O'
_chemical_formula_moiety         'C27 H30 N4 O6, H2 O'
_chemical_formula_sum            'C27 H32 N4 O7'
_chemical_formula_weight         524.56
_chemical_name_systematic
'3,6-Bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine monohydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8417(3)
_cell_length_b                   11.3252(3)
_cell_length_c                   25.7003(8)
_cell_measurement_reflns_used    2843
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      72.29
_cell_measurement_theta_min      3.33
_cell_volume                     2573.47(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and PLATON (Spek,
2015)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6128
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.419
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'SuperNova(Cu) micro-focus sealed X-ray Source'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.361
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1226 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.01(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.4885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                3853
_reflns_number_total             4277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5910sup1.cif
_cod_data_source_block           I
_cod_database_code               2243014
_cod_database_fobs_code          2243014
_shelx_hkl_checksum              82288
_shelx_res_checksum              98685