Conformation and absolute configuration of (1<i>S</i>,2<i>S</i>)-2-(phenylselanyl)cyclohexyl (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
Murakami, Satoshi; Kato, Akane; Katagiri, Hiroshi; Matsumoto, Takatoshi; Kijima, Tatsuro; Acta Crystallographica Section E 66 (2010) o1677–; doi:10.1107/S1600536810022233

data_2226357
_publ_section_title
;
 Conformation and absolute configuration of
 (1<i>S</i>,2<i>S</i>)-2-(phenylselanyl)cyclohexyl
 (<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
;
_journal_coeditor_code           BH2291
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1677
_journal_paper_doi               10.1107/S1600536810022233
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H28 O3 Se'
_chemical_formula_moiety         'C26 H28 O3 Se'
_chemical_formula_sum            'C26 H28 O3 Se'
_chemical_formula_weight         467.44
_chemical_melting_point          405
_chemical_name_systematic
;
(1<i>S</i>,2<i>S</i>)-2-(phenylselanyl)cyclohexyl
(<i>R</i>)-2-methoxy-2-(1-naphthyl)propionate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5714(3)
_cell_length_b                   15.9740(7)
_cell_length_c                   18.2994(8)
_cell_measurement_reflns_used    19734
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.18
_cell_volume                     2213.23(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG (Wakita, 2001; Kabuto <i>et al.</i>,  2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21509
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.310
_refine_ls_abs_structure_details 'Flack (1983), 2178 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_coef       0.0023(4)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.3422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                4749
_reflns_number_total             5060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2291.cif
_cod_data_source_block           I
_cod_database_code               2226357
_cod_database_fobs_code          2226357