The absolute configuration of (+)-(E)-4-phenylbut-3-ene-2-ol.
Clarkson, Guy; Livingston, Andrew G.; Muir, Jennifer C.; Taylor, Paul C.; Organic & biomolecular chemistry 4 (2006) 2081–; doi:10.1039/b603934k

data_7151226
_publ_section_title
;
 The absolute configuration of (+)-(E)-4-phenylbut-3-ene-2-ol.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2081
_journal_paper_doi               10.1039/b603934k
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C17 H16 I N O2'
_chemical_formula_weight         393.21
_chemical_name_systematic
;
4-iodophenyl carbamate of 4-phenylbut-3-ene-2-ol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.311(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9131(9)
_cell_length_b                   5.0982(5)
_cell_length_c                   18.2642(17)
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.28
_cell_volume                     810.85(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5524
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), 1492 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0637P)^2^+0.4933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3116
_reflns_number_total             3697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603934k.txt
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7151226