(<i>E</i>)-1-(3-Hydroxyphenyl)-3-[4-(tetradecyloxy)phenyl]prop-2-en-1-one
Fadzillah, Siti Muhaini Haris; Ngaini, Zainab; Hussain, Hasnain; Razak, Ibrahim Abdul; Asik, Safra Izuani Jama; Acta Crystallographica Section E 68 (2012) o2911–o2912; doi:10.1107/S1600536812038020

data_2236601
_publ_section_title
;
 (<i>E</i>)-1-(3-Hydroxyphenyl)-3-[4-(tetradecyloxy)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           RZ5001
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2911
_journal_page_last               o2912
_journal_paper_doi               10.1107/S1600536812038020
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H40 O3'
_chemical_formula_moiety         'C29 H40 O3'
_chemical_formula_sum            'C29 H40 O3'
_chemical_formula_weight         436.61
_chemical_name_systematic
;
(<i>E</i>)-1-(3-Hydroxyphenyl)-3-[4-(tetradecyloxy)phenyl]prop-2-en-1-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_creation_method           SHELXL-97
_cell_angle_alpha                75.361(6)
_cell_angle_beta                 85.872(7)
_cell_angle_gamma                83.013(6)
_cell_formula_units_Z            2
_cell_length_a                   6.5138(16)
_cell_length_b                   10.155(2)
_cell_length_c                   19.264(5)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.62
_cell_volume                     1222.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26295
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0913P)^2^+0.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                5052
_reflns_number_total             7155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5001.cif
_cod_data_source_block           I
_cod_database_code               2236601
_cod_database_fobs_code          2236601