Crystal structure of (<i>E</i>)-4-methoxy-2-{[(5-methylpyridin-2-yl)imino]methyl}phenol
Adam, Farook; Arafath, Md Azharul; Haque, Rosenani Anwaeul; Razali, Mohd Rizal; Acta Crystallographica Section E 71 (2015) o819–; doi:10.1107/S2056989015018113

data_2241180
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-methoxy-2-{[(5-methylpyridin-2-yl)imino]methyl}phenol
;
_journal_coeditor_code           RZ5166
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o819
_journal_paper_doi               10.1107/S2056989015018113
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H14 N2 O2'
_chemical_formula_moiety         'C14 H14 N2 O2'
_chemical_formula_sum            'C14 H14 N2 O2'
_chemical_formula_weight         242.27
_chemical_melting_point          380
_chemical_name_common
;
(<i>E</i>)-4-Methoxy-2-{[(5-methylpyridin-2-yl)imino]methyl}phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7082(12)
_cell_length_b                   4.7446(4)
_cell_length_c                   21.124(2)
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.7
_cell_volume                     1227.21(19)
_computing_cell_refinement
;
SAINT (Bruker,  2014)
;
_computing_data_collection
;
APEX2 (Bruker,  2014)
;
_computing_data_reduction
;
SAINT (Bruker,  2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         1.696
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.2624
_exptl_absorpt_correction_T_min  0.0302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SABABS; Bruker, 2014)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0755P)^2^+0.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                1910
_reflns_number_total             2848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5166sup1.cif
_cod_data_source_block           I
_cod_database_code               2241180
_cod_database_fobs_code          2241180
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              97155
_shelx_res_checksum              46933
_shelxl_version_number           .2013