(<i>E</i>)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate
Özdemir Tarı, Gonca; Tanak, Hasan; Macit, Mustafa; Erşahin, Ferda; Isık, Şamil; Acta Crystallographica Section E 66 (2010) o85–; doi:10.1107/S1600536809051800

data_2224680
_publ_section_title
;
 (<i>E</i>)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate
;
_journal_coeditor_code           IM2160
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o85
_journal_paper_doi               10.1107/S1600536809051800
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H17 N O4'
_chemical_formula_moiety         'C12 H17 N O4'
_chemical_formula_sum            'C12 H17 N O4'
_chemical_formula_weight         239.27
_chemical_name_systematic
;
(<i>E</i>)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.584(8)
_cell_angle_beta                 77.192(8)
_cell_angle_gamma                79.215(8)
_cell_formula_units_Z            2
_cell_length_a                   6.7501(6)
_cell_length_b                   8.5036(8)
_cell_length_c                   11.1290(10)
_cell_measurement_reflns_used    13032
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      1.88
_cell_volume                     611.91(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8321
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9422
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM.
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0534P)^2^+0.0953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2001
_reflns_number_total             2409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2160.cif
_cod_data_source_block           I
_cod_original_cell_volume        611.90(10)
_cod_database_code               2224680
_cod_database_fobs_code          2224680