<i>N</i>-(3-{[(<i>Z</i>)-(3-Hydroxy-4-methylphenyl)imino]methyl}pyridin-2-yl)pivalamide
Atalay, Şehriman; Gerçeker, Semra; Eserci, Hande; Ağar, Erbil; IUCrData 1 (2016) x160464–; doi:10.1107/S2414314616004648

data_1542978
_publ_section_title
;
 <i>N</i>-(3-{[(<i>Z</i>)-(3-Hydroxy-4-methylphenyl)imino]methyl}pyridin-2-yl)pivalamide
;
_journal_coeditor_code           FF4003
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160464
_journal_paper_doi               10.1107/S2414314616004648
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H21 N3 O2'
_chemical_formula_moiety         'C18 H21 N3 O2'
_chemical_formula_sum            'C18 H21 N3 O2'
_chemical_formula_weight         311.38
_chemical_name_systematic
<i>N</i>-(3-{[(<i>Z</i>)-(3-Hydroxy-4-methylphenyl)imino]methyl}pyridin-2-yl)pivalamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 108.130(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8594(3)
_cell_length_b                   18.8756(8)
_cell_length_c                   16.0649(9)
_cell_measurement_reflns_used    14515
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      1.72
_cell_volume                     1688.56(15)
_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, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                1817
_reflns_number_total             3133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1542978
_cod_database_fobs_code          1542978
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.988