Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)methyl]amino}benzoic acid dimethylformamide monosolvate
Ahmed, Adeeba; Ahmad, Aiman; Ahmad, Musheer; Kalibabchuk, Valentina A.; Acta Crystallographica Section E 76 (2020) 728–731; doi:10.1107/S2056989020005393

data_2243371
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-{[(anthracen-9-yl)methyl]amino}benzoic acid dimethylformamide
 monosolvate
;
_journal_coeditor_code           WM5548
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              728
_journal_page_last               731
_journal_paper_doi               10.1107/S2056989020005393
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C22 H17 N O2, C3 H7 N O'
_chemical_formula_moiety         'C22 H17 N O2, C3 H7 N O'
_chemical_formula_sum            'C25 H24 N2 O3'
_chemical_formula_weight         400.48
_chemical_name_systematic
;
4-{[(Anthracen-9-yl)methyl]amino}benzoic acid dimethylformamide monosolvate#
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_b                   8.9088(7)
_cell_length_c                   21.9503(19)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
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APEX2 (Bruker, 2016)
;
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SAINT (Bruker, 2016)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
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<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
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;
(<i>SADABS</i>; Bruker, 2016)
;
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_exptl_crystal_size_min          0.16
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1201
_refine_ls_R_factor_all          0.0936
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_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.3653P] where P=(Fo^2^+2Fc^2^)/3'
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