Crystal structure of (<i>E</i>)-1(anthracen-9-ylmethylidene)[2-(morpholin-4-yl)ethyl]amine
Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Chermahini, Mehdi Mohammadi; Büyükgüngör, Orhan; Acta Crystallographica Section E 70 (2014) o1045–o1046; doi:10.1107/S1600536814018807

data_2240721
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1(anthracen-9-ylmethylidene)[2-(morpholin-4-yl)ethyl]amine
;
_journal_coeditor_code           XU5815
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1045
_journal_page_last               o1046
_journal_paper_doi               10.1107/S1600536814018807
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H22 N2 O'
_chemical_formula_moiety         'C21 H22 N2 O'
_chemical_formula_sum            'C21 H22 N2 O'
_chemical_formula_weight         318.41
_chemical_name_systematic
;
(<i>E</i>)-(Anthracen-9-ylmethylidene)[2-(morpholin-4-yl)ethyl]amine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.690(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0451(3)
_cell_length_b                   17.8151(10)
_cell_length_c                   16.8627(8)
_cell_measurement_reflns_used    10759
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.68
_cell_volume                     1790.10(16)
_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  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22689
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.713
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2245
_reflns_number_total             7325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5815sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2240721
_cod_database_fobs_code          2240721