Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments
Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina; Acta Crystallographica, Section C 74 (2018) 1674–1683; doi:10.1107/S2053229618015838

data_2021678
_publ_section_title
;
 Peculiarities of supramolecular organization of cyclic ketones with
 vinylacetylene fragments
;
_journal_coeditor_code           JX3023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1674
_journal_page_last               1683
_journal_paper_doi               10.1107/S2053229618015838
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_iupac          'C30 H30 O'
_chemical_formula_moiety         'C30 H30 O'
_chemical_formula_sum            'C30 H30 O'
_chemical_formula_weight         406.54
_chemical_name_systematic
4-<i>tert</i>-Butyl-2,6-bis[3-(4-methylphenyl)prop-2-yn-1-ylidene]cyclohexanone
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4010(13)
_cell_length_b                   21.350(4)
_cell_length_c                   18.190(4)
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    120
_cell_measurement_theta_max      38.7
_cell_measurement_theta_min      3.1
_cell_volume                     2477.0(9)
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
XLMP (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.2379
_diffrn_reflns_av_unetI/netI     0.2896
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10989
_diffrn_reflns_theta_full        38.43
_diffrn_reflns_theta_max         38.43
_diffrn_reflns_theta_min         2.60
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALA; Evans, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.321
_refine_ls_extinction_coef       0.146(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.1396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3023
_refine_ls_wR_factor_ref         0.3392
_reflns_number_gt                1287
_reflns_number_total             2588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3f.cif
_cod_data_source_block           3f
_cod_original_cell_volume        2477.1(9)
_cod_database_code               2021678
_cod_database_fobs_code          2021678