(<i>Z</i>)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-2-ethoxyphenolate, (<i>Z</i>)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-4-nitratocyclohexa-2,4-dienone monohydrate and (<i>R</i>,<i>E</i>)-2-[(1-hydroxybutan-2-ylimino)methyl]phenol
Yüce, Süheyla; Albayrak, Çiǧdem; Odabas̨oǧlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section C 62 (2006) o389–o393; doi:10.1107/S0108270106017252

data_2015440
_publ_section_title
;(<i>Z</i>)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-2-ethoxyphenolate,
 (<i>Z</i>)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-4-nitratocyclohexa-2,4-dienone
 monohydrate and
 (<i>R</i>,<i>E</i>)-2-[(1-hydroxybutan-2-ylimino)methyl]phenol
;
_journal_coeditor_code           HJ1092
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o389
_journal_page_last               o393
_journal_paper_doi               10.1107/S0108270106017252
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H14 N2 O6, H2 O'
_chemical_formula_moiety         'C11 H14 N2 O6, H2 O'
_chemical_formula_sum            'C11 H16 N2 O7'
_chemical_formula_weight         288.26
_chemical_name_systematic
;
(Z)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-
4-nitratocyclohexa-2,4-dienone monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.518(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9205(11)
_cell_length_b                   10.7034(6)
_cell_length_c                   7.2308(5)
_cell_measurement_reflns_used    11553
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      1.9
_cell_volume                     1291.52(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11553
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_time  <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.322
_refine_ls_extinction_coef       0.053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2877
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                1898
_reflns_number_total             2877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1092.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015440
_cod_database_fobs_code          2015440