Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)methyl]amino}benzoic acid
Ahmed, Adeeba; Faizi, Md. Serajul Haque; Ahmad, Aiman; Ahmad, Musheer; Fritsky, Igor O.; Acta Crystallographica Section E 76 (2020) 62–65; doi:10.1107/S2056989019016207

data_2243217
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-{[(anthracen-9-yl)methyl]amino}benzoic acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              62
_journal_page_last               65
_journal_paper_doi               10.1107/S2056989019016207
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C22 H17 N O2'
_chemical_formula_moiety         'C22 H17 N O2'
_chemical_formula_sum            'C22 H17 N O2'
_chemical_formula_weight         327.39
_chemical_name_systematic
;
4-{[(Anthracen-9-yl)methyl]amino}benzoic acid
;
_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'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 106.796(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.985(2)
_cell_length_b                   6.0116(9)
_cell_length_c                   19.106(3)
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.11
_cell_volume                     1647.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), PLATON (Spek,
2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25595
_diffrn_reflns_theta_full        25.0482
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.3197
_exptl_crystal_description       block
_exptl_crystal_F_000             688.3239
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.3807
_refine_diff_density_min         -0.3202
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1227
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.9105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                1975
_reflns_number_total             2913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5532sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243217
_cod_database_fobs_code          2243217