Methyl <i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate
Vasin, Victor A.; Bolusheva, Irina Yu.; Neverov, Vyacheslav A.; Somov, Nikolai V.; Acta Crystallographica Section E 67 (2011) o1504–; doi:10.1107/S1600536811016370

data_2230217
_publ_section_title
;
 Methyl
 <i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate
;
_journal_coeditor_code           AA2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1504
_journal_paper_doi               10.1107/S1600536811016370
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H13 N O4 S'
_chemical_formula_moiety         'C13 H13 N O4 S'
_chemical_formula_sum            'C13 H13 N O4 S'
_chemical_formula_weight         279.3
_chemical_name_systematic
;
Methyl
<i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7323(4)
_cell_length_b                   20.0790(6)
_cell_length_c                   6.2663(2)
_cell_measurement_reflns_used    10874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9082
_cell_measurement_theta_min      3.399
_cell_volume                     1350.35(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0302
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21704
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1982
_exptl_crystal_size_mid          0.1495
_exptl_crystal_size_min          0.1207
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.139
_refine_ls_abs_structure_details
;
Flack (1983), 1523 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3044
_reflns_number_total             3353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2006.cif
_cod_data_source_block           I
_cod_database_code               2230217
_cod_database_fobs_code          2230217