2-Methoxy-9-phenoxyacridine
Trzybiński, Damian; Zadykowicz, Beata; Krzymiński, Karol; Sikorski, Artur; Błażejowski, Jerzy; Acta Crystallographica Section E 66 (2010) o828–o829; doi:10.1107/S1600536810008962

data_2225590
_publ_section_title
;
 2-Methoxy-9-phenoxyacridine
;
_journal_coeditor_code           NG2741
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o828
_journal_page_last               o829
_journal_paper_doi               10.1107/S1600536810008962
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H15 N O2'
_chemical_formula_moiety         'C20 H15 N O2'
_chemical_formula_sum            'C20 H15 N O2'
_chemical_formula_weight         301.33
_chemical_name_systematic
;
2-Methoxy-9-phenoxyacridine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3042(2)
_cell_length_b                   15.5101(4)
_cell_length_c                   24.0192(6)
_cell_measurement_reflns_used    32561
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.268
_cell_measurement_theta_min      2.986
_cell_volume                     3093.65(13)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56825
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99400
_exptl_absorpt_correction_T_min  0.89000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.114
_refine_ls_extinction_coef       0.0046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.2828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2322
_reflns_number_total             2747
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2741.cif
_cod_data_source_block           I
_cod_database_code               2225590
_cod_database_fobs_code          2225590