(<i>E</i>)-3-(4-Cyclohexyl-3-fluorobenzylidene)chroman-4-one
Gopaul, Kaalin; Shaikh, Mahidansha M.; Koorbanally, Neil A.; Ramjugernath, Deresh; Omondi, Bernard; Acta Crystallographica Section E 68 (2012) o1972–; doi:10.1107/S1600536812024336

data_2234993
_publ_section_title
;
 (<i>E</i>)-3-(4-Cyclohexyl-3-fluorobenzylidene)chroman-4-one
;
_journal_coeditor_code           FJ2556
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1972
_journal_paper_doi               10.1107/S1600536812024336
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H21 F1 O2'
_chemical_formula_moiety         'C22 H21 F1 O2'
_chemical_formula_sum            'C22 H21 F O2'
_chemical_formula_weight         336.39
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Cyclohexyl-3-fluorobenzylidene)chroman-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.6610(10)
_cell_angle_beta                 81.7690(10)
_cell_angle_gamma                75.2870(10)
_cell_formula_units_Z            2
_cell_length_a                   6.83510(10)
_cell_length_b                   8.1483(2)
_cell_length_c                   15.7931(3)
_cell_measurement_reflns_used    18935
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.64
_cell_volume                     824.45(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18883
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+0.7446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                3637
_reflns_number_total             4104
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2556.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C22 H21 F1 O2'
_cod_database_code               2234993
_cod_database_fobs_code          2234993