Water-mediated intermolecular interactions in 1,2-O-cyclohexylidene-myo-inositol: a quantitative analysis.
Purushothaman, Gayathri; Juvale, Kapil; Kirubakaran, Sivapriya; Vemula, Praveen Kumar; Thiruvenkatam, Vijay; Acta crystallographica. Section C, Structural chemistry 73 (2017) 20–27; doi:10.1107/S2053229616018581

data_2311862
_publ_section_title
;
 Water-mediated intermolecular interactions in
 1,2-O-cyclohexylidene-myo-inositol: a quantitative analysis.
;
_journal_coeditor_code           QS3056
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              20
_journal_page_last               27
_journal_paper_doi               10.1107/S2053229616018581
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H20 O6, 2H2 O'
_chemical_formula_moiety         'C12 H20 O6, 2(H2 O)'
_chemical_formula_structural     'C12 H20 O6, 2(H2 O)'
_chemical_formula_sum            'C12 H24 O8'
_chemical_formula_weight         296.31
_chemical_melting_point          454
_chemical_name_common            'Inositol Derivative'
_chemical_name_systematic
;
1,2-<i>O</i>-Cyclohexylidene-<i>myo</i>-inositol dihydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.459(3)
_cell_length_b                   8.6208(7)
_cell_length_c                   8.2420(7)
_cell_measurement_reflns_used    8730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.42
_cell_volume                     2720.6(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
CAMERON (Watkin & Prout, 1993) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) in <i>WinGX</i> (Farrugia,
2012)
;
_computing_structure_solution
;
SHELXL97 (Sheldrick, 2008) in <i>WinGX</i> (Farrugia,
2012)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38263
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    0.1214
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.4468
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.205
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                2347
_reflns_number_total             3391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3056sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311862