Crystal structure of methyl 1-(2-(fluorosulfonyl)ethyl)-2-oxocyclopentanecarboxylate, C9H13FO5S
Govender, Kimberleigh B.; Samipillai, Marivel; Govender, Thavendran; Kruger, Hendrik G.; Naicker, Tricia; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 697–698; doi:10.1515/ncrs-2017-0016

data_8106646
_publ_section_title
;
 Crystal structure of methyl
 1-(2-(fluorosulfonyl)ethyl)-2-oxocyclopentanecarboxylate, C9H13FO5S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              697
_journal_page_last               698
_journal_paper_doi               10.1515/ncrs-2017-0016
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C9 H13 F O5 S'
_chemical_formula_weight         252.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                89.498(3)
_cell_angle_beta                 85.314(5)
_cell_angle_gamma                84.916(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9390(3)
_cell_length_b                   8.1581(4)
_cell_length_c                   11.3823(8)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.51
_cell_volume                     547.48(5)
_computing_cell_refinement       'Bruker SAINT, Version 7.60A [1]'
_computing_data_collection       'Bruker SAINT, Version 7.60A [1]'
_computing_data_reduction        'SAINT-Plus and XPREP Ver. 5.1/NT [1]'
_computing_molecular_graphics    'X-Seed [4]'
_computing_publication_material  'ORTEP-3 [5]'
_computing_structure_refinement  'SHELXL-2014 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_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       -15
_diffrn_reflns_number            18679
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         1.795
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0370P)^2^+0.3920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2525
_reflns_number_total             2701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0016_suppl.cif
_cod_data_source_block           M12_PL
_cod_database_code               8106646
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              99022
_shelx_hkl_checksum              29900