Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one
Baydere, Cemile; Taşçı, Merve; Dege, Necmi; Arslan, Mustafa; Atalay, Yusuf; Golenya, Irina A.; Acta Crystallographica Section E 75 (2019) 746–750; doi:10.1107/S2056989019006182

data_2242934
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one
;
_journal_coeditor_code           WM5495
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              746
_journal_page_last               750
_journal_paper_doi               10.1107/S2056989019006182
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C20 H20 O'
_chemical_formula_moiety         'C20 H20 O'
_chemical_formula_sum            'C20 H20 O'
_chemical_formula_weight         276.36
_chemical_name_systematic
;
(<i>E</i>)-2-(2,4,6-Trimethylbenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                77.768(19)
_cell_angle_beta                 80.822(19)
_cell_angle_gamma                61.929(18)
_cell_formula_units_Z            2
_cell_length_a                   8.728(2)
_cell_length_b                   8.757(2)
_cell_length_c                   12.094(3)
_cell_measurement_reflns_used    12610
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.65
_cell_volume                     795.2(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), SHELXL2018 (Sheldrick, 2015b),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8143
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.651
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.143
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                1102
_reflns_number_total             2726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5495sup1.cif
_cod_data_source_block           I
_cod_database_code               2242934
_cod_database_fobs_code          2242934
_shelx_hkl_checksum              47921
_shelx_res_checksum              64526