(<i>R</i>)-2-Benzyl-4-methylpentyl (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
Inoue, Yoshinori; Matsumoto, Takatoshi; Watanabe, Masataka; Katagiri, Hiroshi; Kumagai, Tsutomu; Acta Crystallographica Section E 66 (2010) o1665–; doi:10.1107/S160053681002101X

data_2226756
_publ_section_title
;
 (<i>R</i>)-2-Benzyl-4-methylpentyl
 (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
;
_journal_coeditor_code           ZS2041
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1665
_journal_paper_doi               10.1107/S160053681002101X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H32 O3'
_chemical_formula_moiety         'C27 H32 O3'
_chemical_formula_sum            'C27 H32 O3'
_chemical_formula_weight         404.53
_chemical_name_systematic
;
(<i>R</i>)-2-Benzyl-4-methylpentyl
(<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8144(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.33800(10)
_cell_length_b                   12.41420(10)
_cell_length_c                   10.0317(5)
_cell_measurement_reflns_used    21196
_cell_measurement_temperature    105
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.56
_cell_volume                     1133.95(6)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2003)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material
'<i>Yadokari-XG 2009</i> (Wakita, 2001; Kabuto <i>et al.</i>, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21388
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.110
_refine_ls_abs_structure_details 'Flack (1983), 1592 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(13)
_refine_ls_extinction_coef       0.0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0376P)^2^+0.1169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4042
_reflns_number_total             4133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226756
_cod_database_fobs_code          2226756