Methyl 3,5-bis(cyclohexylmethoxy)benzoate
Corfield, Peter W. R.; Paccagnini, Michele L.; Balija, Amy M.; Acta Crystallographica Section E 70 (2014) o400–o401; doi:10.1107/S1600536814004607

data_2239279
_publ_section_title
;
 Methyl 3,5-bis(cyclohexylmethoxy)benzoate
;
_journal_coeditor_code           PK2519
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o400
_journal_page_last               o401
_journal_paper_doi               10.1107/S1600536814004607
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H32 O4'
_chemical_formula_moiety         'C22 H32 O4'
_chemical_formula_sum            'C22 H32 O4'
_chemical_formula_weight         360.48
_chemical_melting_point          344.8
_chemical_melting_point_gt       343.7
_chemical_melting_point_lt       345.9
_chemical_name_systematic
;
Methyl 3,5-bis(cyclohexylmethoxy)benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_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                87.640(10)
_cell_angle_beta                 79.460(10)
_cell_angle_gamma                75.060(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6490(10)
_cell_length_b                   12.6680(10)
_cell_length_c                   12.8730(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      9.7
_cell_measurement_theta_min      3.2
_cell_volume                     1029.9(2)
_computing_cell_refinement       '<i>CAD-4</i> (Enraf--Nonius, 1994)'
_computing_data_collection       '<i>CAD-4</i> (Enraf--Nonius, 1994)'
_computing_data_reduction
;
followed procedures in Corfield <i>et al.</i> (1973) and
data were averaged with a local version of <i>SORTAV</i> (Blessing,
1989)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5155
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        1.3(5)
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.143
_refine_ls_extinction_coef       0.011(2)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.2700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3013
_reflns_number_total             4051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2519sup1.cif
_cod_data_source_block           I
_cod_database_code               2239279
_cod_database_fobs_code          2239279