Structure of <i>trans</i>-methyl {2-[(cyano)(phenylthio)methyl]-3-oxocyclopentyl}acetate, C~16~H~17~NO~3~S
Nierlich, M.; Lance, M.; Vigner, D.; Strzalko, T.; Wartski, L.; Acta Crystallographica Section C 50 (1994) 131–133; doi:10.1107/S010827019300681X

data_2009379
_publ_section_title
;
 Structure of <i>trans</i>-methyl
 {2-[(cyano)(phenylthio)methyl]-3-oxocyclopentyl}acetate,
 C~16~H~17~NO~3~S
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              131
_journal_page_last               133
_journal_paper_doi               10.1107/S010827019300681X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H17 N O3 S'
_chemical_formula_weight         303.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.13(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.011(5)
_cell_length_b                   13.752(4)
_cell_length_c                   12.182(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1542.3(11)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2208
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_hydrogen_treatment
'H atoms at calculated positions and refined as riding'
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1196
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/(\sF)^2^ = 4F^2^/[\sI^2^+(pF^2^)^2^]^1/2^, where p = 0.4'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          1196
_reflns_number_total             1890
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1045.cif
_cod_data_source_block           du1045_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\sF)^2^ =
4F^2^/[\sI^2^+(pF^2^)^2^]^1/2^, where p = 0.4' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/(\sF)^2^ = 4F^2^/[\sI^2^+(pF^2^)^2^]^1/2^,
where p = 0.4'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1542.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009379