(<i>R</i>)-2-(2-Methoxyphenyl)-2,5-dihydrothiophene-3-carbaldehyde
Tang, Jie; Xia, Ai-Bao; Jiang, Jun-Rong; Wang, Yifeng; Acta Crystallographica Section E 66 (2010) o352–; doi:10.1107/S1600536810000991

data_2225094
_publ_section_title
;
 (<i>R</i>)-2-(2-Methoxyphenyl)-2,5-dihydrothiophene-3-carbaldehyde
;
_journal_coeditor_code           PV2254
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o352
_journal_paper_doi               10.1107/S1600536810000991
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H12 O2 S'
_chemical_formula_moiety         'C12 H12 O2 S'
_chemical_formula_sum            'C12 H12 O2 S'
_chemical_formula_weight         220.28
_chemical_name_systematic
;
(<i>R</i>)-2-(2-Methoxyphenyl)-2,5-dihydrothiophene-3-carbaldehyde
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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                71.733(3)
_cell_angle_beta                 79.051(3)
_cell_angle_gamma                73.488(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8281(6)
_cell_length_b                   7.7624(9)
_cell_length_c                   11.8748(12)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     569.50(10)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5623
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details 'Flack (1983), 1657 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_coef       0.053(5)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0219P)^2^+0.3733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3098
_reflns_number_total             4243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2254.cif
_cod_data_source_block           I
_cod_database_code               2225094
_cod_database_fobs_code          2225094