(<i>E</i>)-1-(4-Decyloxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Razak, Ibrahim Abdul; Fun, Hoong-Kun; Ngaini, Zainab; Fadzillah, Siti Muhaini Haris; Hussain, Hasnain; Acta Crystallographica Section E 65 (2009) o881–o882; doi:10.1107/S160053680901054X

data_2221253
_publ_section_title
;
 (<i>E</i>)-1-(4-Decyloxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           AT2746
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o881
_journal_page_last               o882
_journal_paper_doi               10.1107/S160053680901054X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H32 O3'
_chemical_formula_moiety         'C25 H32 O3'
_chemical_formula_sum            'C25 H32 O3'
_chemical_formula_weight         380.51
_chemical_name_systematic
;
(<i>E</i>)-1-(4-Decyloxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4437(2)
_cell_length_b                   35.5191(6)
_cell_length_c                   9.8004(2)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      2.39
_cell_volume                     4274.93(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62626
_diffrn_reflns_theta_full        33.64
_diffrn_reflns_theta_max         33.64
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.347
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         16928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+1.5875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                12634
_reflns_number_total             16928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2746.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221253
_cod_database_fobs_code          2221253