2-(2-<i>p</i>-Tolylbenzo[<i>g</i>]quinolin-3-yl)ethanol
Wu, Nan; Zhang, Rongli; Wang, Yumei; Xu, Xin; Xu, Zhou; Acta Crystallographica Section E 67 (2011) o2770–; doi:10.1107/S1600536811038736

data_2231908
_publ_section_title
;
 2-(2-<i>p</i>-Tolylbenzo[<i>g</i>]quinolin-3-yl)ethanol
;
_journal_coeditor_code           HG5076
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2770
_journal_paper_doi               10.1107/S1600536811038736
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H19 N O'
_chemical_formula_moiety         'C22 H19 N O'
_chemical_formula_sum            'C22 H19 N O'
_chemical_formula_weight         313.38
_chemical_melting_point_gt       486
_chemical_melting_point_lt       487
_chemical_name_systematic
;
2-(2-<i>p</i>-Tolylbenzo[<i>g</i>]quinolin-3-yl)ethanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.125(3)
_cell_angle_beta                 98.115(4)
_cell_angle_gamma                99.370(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2044(4)
_cell_length_b                   10.1704(4)
_cell_length_c                   12.1194(3)
_cell_measurement_reflns_used    3017
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.93
_cell_volume                     815.08(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10164
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0628P)^2^+0.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2232
_reflns_number_total             2879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5076.cif
_cod_data_source_block           I
_cod_database_code               2231908
_cod_database_fobs_code          2231908