4-Decylphenyl 4-benzyloxy-3-methylbenzoate
Kashi, H. K. Arun; Palakshamurthy, B. S.; VinduVahini, M.; Srinivasa, H. T.; Devarajegowda, H. C.; Acta Crystallographica Section E 66 (2010) o2126–; doi:10.1107/S1600536810028965

data_2226875
_publ_section_title
;
 4-Decylphenyl 4-benzyloxy-3-methylbenzoate
;
_journal_coeditor_code           GW2084
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2126
_journal_paper_doi               10.1107/S1600536810028965
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C31 H38 O3'
_chemical_formula_moiety         'C31 H38 O3'
_chemical_formula_sum            'C31 H38 O3'
_chemical_formula_weight         458.61
_chemical_melting_point          339
_chemical_name_systematic
;
4-Decylphenyl 4-benzyloxy-3-methylbenzoate
;
_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                68.588(11)
_cell_angle_beta                 87.274(11)
_cell_angle_gamma                65.578(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3684(16)
_cell_length_b                   11.168(2)
_cell_length_c                   15.204(3)
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.45
_cell_volume                     1338.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23986
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0834P)^2^+0.1711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                3840
_reflns_number_total             6737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2084.cif
_cod_data_source_block           I
_cod_original_cell_volume        1338.3(4)
_cod_database_code               2226875
_cod_database_fobs_code          2226875