4,5-Dihydrocyclopenta[<i>b</i>]thiophen-6-one
Hanton, Lyall R.; Moratti, Stephen C.; Shi, Zheng; Simpson, Jim; Acta Crystallographica Section E 68 (2012) o371–o372; doi:10.1107/S1600536811056042

data_2233643
_publ_section_title
;
 4,5-Dihydrocyclopenta[<i>b</i>]thiophen-6-one
;
_journal_coeditor_code           TK5042
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o371
_journal_page_last               o372
_journal_paper_doi               10.1107/S1600536811056042
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H6 O S'
_chemical_formula_moiety         'C7 H6 O S'
_chemical_formula_sum            'C7 H6 O S'
_chemical_formula_weight         138.18
_chemical_name_systematic
;
4,5-Dihydrocyclopenta[<i>b</i>]thiophen-6-one
;
_space_group_IT_number           2
_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
_cell_angle_alpha                83.247(8)
_cell_angle_beta                 86.097(7)
_cell_angle_gamma                71.363(8)
_cell_formula_units_Z            4
_cell_length_a                   6.6133(9)
_cell_length_b                   7.4894(11)
_cell_length_c                   13.3213(16)
_cell_measurement_reflns_used    1413
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      3.08
_cell_volume                     620.54(15)
_computing_cell_refinement
;
APEX2 (Bruker, 2011) and SAINT (Bruker, 2011)
;
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5251
_diffrn_reflns_theta_full        22.10
_diffrn_reflns_theta_max         22.10
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0713P)^2^+0.0126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                1264
_reflns_number_total             1522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5042.cif
_cod_data_source_block           I
_cod_original_cell_volume        620.54(14)
_cod_database_code               2233643
_cod_database_fobs_code          2233643