7-[(3,5-Di-<i>tert</i>-butyl-2-hydroxybenzylidene)amino]-4-methyl-2<i>H</i>-chromen-2-one
Aazam, Elham S.; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o2587–o2588; doi:10.1107/S1600536810036743

data_2227997
_publ_section_title
;
 7-[(3,5-Di-<i>tert</i>-butyl-2-hydroxybenzylidene)amino]-4-methyl-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           SJ5038
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2587
_journal_page_last               o2588
_journal_paper_doi               10.1107/S1600536810036743
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H29 N O3'
_chemical_formula_moiety         'C25 H29 N O3'
_chemical_formula_sum            'C25 H29 N O3'
_chemical_formula_weight         391.49
_chemical_name_systematic
;
7-[(3,5-Di-<i>tert</i>-butyl-2-hydroxybenzylidene)amino]-4-methyl-2<i>H</i>-
chromen-2-one
;
_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                 109.832(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6067(14)
_cell_length_b                   9.6853(5)
_cell_length_c                   27.237(3)
_cell_measurement_reflns_used    15467
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.22
_cell_volume                     4369.2(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (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
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29259
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8242
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                3118
_reflns_number_total             8242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5038.cif
_cod_data_source_block           I
_cod_original_cell_volume        4369.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227997
_cod_database_fobs_code          2227997