A chalcone showing positional disorder, two related diarylcyclohexenones showing enantiomeric disorder and a related hydroxyterphenyl, all derived from simple carbonyl precursors
Salian, Vinutha V.; Narayana, Badiadka; Yathirajan, Hemmige S.; Akkurt, Mehmet; Çelik, Ömer; Ersanlı, Cem Cüneyt; Glidewell, Christopher; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615011961

data_2019999
_publ_section_title
;
 A chalcone showing positional disorder, two related diarylcyclohexenones
 showing enantiomeric disorder and a related hydroxyterphenyl, all derived
 from simple carbonyl precursors
;
_journal_coeditor_code           SK3593
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615011961
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H21 Cl O'
_chemical_formula_moiety         'C21 H21 Cl O'
_chemical_formula_sum            'C21 H21 Cl O'
_chemical_formula_weight         324.83
_chemical_name_systematic
;
(5<i>RS</i>)-3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]cyclohex-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.765(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6259(8)
_cell_length_b                   8.6868(11)
_cell_length_c                   30.472(4)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.403
_cell_measurement_theta_min      3.086
_cell_volume                     1753.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21442
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.547
_diffrn_reflns_theta_min         3.086
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0100(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0413P)^2^+0.9497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                1931
_reflns_number_total             3272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3593sup1.cif
_cod_data_source_block           II
_cod_database_code               2019999
_cod_database_fobs_code          2019999
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              78244
_shelx_res_checksum              54098
_shelxl_version_number           2.014