4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
Al-Eryani, Waleed Fadl Ali; Srinivasa, H. T.; Jeyaseelan, S.; Sadashivaiah, T.; Devarajegowda, H. C.; Acta Crystallographica Section E 67 (2011) o840–; doi:10.1107/S1600536811008403

data_2229875
_publ_section_title
;
 4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
;
_journal_coeditor_code           WN2423
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o840
_journal_paper_doi               10.1107/S1600536811008403
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C37 H50 O5'
_chemical_formula_moiety         'C37 H50 O5'
_chemical_formula_sum            'C37 H50 O5'
_chemical_formula_weight         574.77
_chemical_melting_point          358
_chemical_name_systematic
;
4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
;
_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                94.155(4)
_cell_angle_beta                 94.261(4)
_cell_angle_gamma                95.576(4)
_cell_formula_units_Z            2
_cell_length_a                   5.4507(2)
_cell_length_b                   9.7352(4)
_cell_length_c                   31.3738(14)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.11
_cell_volume                     1647.02(12)
_computing_cell_refinement
'<i>CrysAlisPro CCD</i> (Oxford Diffraction, 2010)'
_computing_data_collection
;
<i>CrysAlisPro CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
'<i>CrysAlisPro RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>CAMERON</i> (Watkin <i>et
al.</i>, 1993)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 29.3621
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlisPro RED</i>; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2558
_reflns_number_total             5841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2423.cif
_cod_data_source_block           I
_cod_database_code               2229875
_cod_database_fobs_code          2229875