Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 780–785; doi:10.1107/S2056989018006527

data_2242492
_publ_section_title
;
 Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl
 chalcone derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              780
_journal_page_last               785
_journal_paper_doi               10.1107/S2056989018006527
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C35 H25 N O'
_chemical_formula_moiety         'C35 H25 N O'
_chemical_formula_sum            'C35 H25 N O'
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_chemical_name_systematic
;
(<i>E</i>)-1-(Anthracen-9-yl)-3-[4-(diphenylamino)phenyl]prop-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
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SAINT (Bruker, 2009)
;
_computing_molecular_graphics
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SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
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SHELXL2013 (Sheldrick, 2015)
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SHELXTL (Sheldrick, 2008)
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
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Bruker SMART APEXII DUO CCD area-detector
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         30.416
_diffrn_reflns_theta_min         1.319
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.6448
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_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
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_refine_diff_density_min         -0.143
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_refine_ls_number_reflns         7726
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_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+2.2393P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5873sup1.cif
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_shelx_estimated_absorpt_t_min   0.933
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