The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one
Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 650–655; doi:10.1107/S2056989018005467

data_2242450
_publ_section_title
;
 The effect of the fused-ring substituent on anthracene chalcones: crystal
 structural and DFT studies of
 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and
 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              650
_journal_page_last               655
_journal_paper_doi               10.1107/S2056989018005467
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C33 H20 O'
_chemical_formula_moiety         'C33 H20 O'
_chemical_formula_sum            'C33 H20 O'
_chemical_formula_weight         432.49
_chemical_name_systematic
;
1-(Anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_b                   12.310(4)
_cell_length_c                   11.152(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.50
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_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
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;
Bruker SMART APEXII Duo CCD area-detector
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_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_min         1.250
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9271
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_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_min         -0.138
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_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0446P)^2^+0.5972P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                2739
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           II
_cod_original_cell_volume        2235.8(12)
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_cod_database_fobs_code          2242450
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