(Tetrahydrodibenzo[<i>a</i>,<i>i</i>]phenanthridin-5-yl)phenol as a Fluorescent Probe for the Detection of Aniline.
Balijapalli, Umamahesh; Manickam, Saravanakumar; Thirumoorthy, Krishnan; Natesan Sundaramurthy, Karthikeyan; Sathiyanarayanan, Kulathu Iyer; The Journal of organic chemistry 84 (2019) 11513–11523; doi:10.1021/acs.joc.9b00709

data_4034426
_publ_section_title
;
 (Tetrahydrodibenzo[<i>a</i>,<i>i</i>]phenanthridin-5-yl)phenol as a
 Fluorescent Probe for the Detection of Aniline.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11513
_journal_page_last               11523
_journal_paper_doi               10.1021/acs.joc.9b00709
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C31 H29 N2 O'
_chemical_formula_weight         445.59
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 122.84
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.134(4)
_cell_length_b                   10.0646(11)
_cell_length_c                   17.425(2)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     4734.9(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20434
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.665
_diffrn_reflns_theta_min         1.508
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2266
_reflns_number_total             5133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00709_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4735.1(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4034426
_shelxl_version_number           2014/6
_shelx_res_checksum              10206
_shelx_hkl_checksum              70994