Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)naphthalene
Mohamooda Sumaya, U.; KarunaKaran, J.; Biruntha, K.; MohanaKrishnan, A. K.; Usha, G.; Acta Crystallographica Section E 74 (2018) 939–943; doi:10.1107/S2056989018008332

data_2242523
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis and energy frameworks of
 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)naphthalene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              939
_journal_page_last               943
_journal_paper_doi               10.1107/S2056989018008332
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C25 H22 O'
_chemical_formula_moiety         'C25 H22 O'
_chemical_formula_sum            'C25 H22 O'
_chemical_formula_weight         338.42
_chemical_name_systematic
;
1-(2,4-Dimethylphenyl)-4-(4-methoxyphenyl)naphthalene
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.707(4)
_cell_angle_beta                 71.312(4)
_cell_angle_gamma                77.032(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1670(9)
_cell_length_b                   10.4566(10)
_cell_length_c                   11.2499(11)
_cell_measurement_reflns_used    19154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.727
_cell_measurement_theta_min      2.341
_cell_volume                     918.75(16)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19120
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.638
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.9002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0922P)^2^+0.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                1777
_reflns_number_total             3828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5445sup1.cif
_cod_data_source_block           I
_cod_database_code               2242523
_cod_database_fobs_code          2242523
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              67671
_shelx_res_checksum              5750