(1<i>RS</i>,2<i>RS</i>,3<i>RS</i>)-1,2-Dimethoxy-3-methyl-2-phenyl-1-(2-thienyl)cyclopropane
Torre-Fernández, Laura; Suero, Marcos G.; García-Granda, Santiago; Acta Crystallographica Section E 65 (2009) o810–; doi:10.1107/S1600536809009441

data_2221312
_publ_section_title
(1<i>RS</i>,2<i>RS</i>,3<i>RS</i>)-1,2-Dimethoxy-3-methyl-2-phenyl-1-(2-thienyl)cyclopropane
_journal_coeditor_code           CS2110
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o810
_journal_paper_doi               10.1107/S1600536809009441
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H18 O2 S'
_chemical_formula_moiety         'C16 H18 O2 S'
_chemical_formula_sum            'C16 H18 O2 S'
_chemical_formula_weight         274.36
_chemical_name_systematic
;
(1RS,2RS,3RS)-1,2-Dimethoxy-3-methyl-2-phenyl-1-(2-thienyl)cyclopropane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 128.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9924(3)
_cell_length_b                   9.7194(2)
_cell_length_c                   14.7960(3)
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9
_cell_measurement_theta_min      4.3
_cell_volume                     1464.37(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Oxford Diffraction Nova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7070
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin <i>et al.</i>,  1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1086P)^2^+0.4259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                2435
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221312
_cod_database_fobs_code          2221312