(<i>E</i>)-2-[(Pyren-1-ylimino)methyl]quinolin-8-ol
Mukherjee, Soma; Talukder, Shrabani; Stoeckli-Evans, Helen; IUCrData 1 (2016) x160543–; doi:10.1107/S2414314616005435

data_1543064
_publ_section_title
;
 (<i>E</i>)-2-[(Pyren-1-ylimino)methyl]quinolin-8-ol
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160543
_journal_paper_doi               10.1107/S2414314616005435
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C26 H16 N2 O'
_chemical_formula_moiety         'C26 H16 N2 O'
_chemical_formula_sum            'C26 H16 N2 O'
_chemical_formula_weight         372.41
_chemical_name_systematic
;
(<i>E</i>)-2-[(Pyren-1-ylimino)methyl]quinolin-8-ol
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.835(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9840(19)
_cell_length_b                   4.8453(3)
_cell_length_c                   23.071(3)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      1.27
_cell_volume                     1782.8(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.272
_diffrn_reflns_theta_min         1.277
_exptl_absorpt_coefficient_mu    0.085
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_exptl_crystal_description       rod
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_refine_ls_R_factor_gt           0.0400
_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0934
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_cod_database_fobs_code          1543064
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