2-Methyl-2-(4-nitrophenylsulfanyl)propanoic acid
Navarrete-Vázquez, Gabriel; Villalobos-Molina, Rafael; Estrada-Soto, Samuel; Ortiz-Andrade, Rolffy; Tlahuext, Hugo; Acta Crystallographica Section E 64 (2008) o91–o91; doi:10.1107/S1600536807062678

data_2217186
_publ_section_title
;
 2-Methyl-2-(4-nitrophenylsulfanyl)propanoic acid
;
_journal_coeditor_code           LN2010
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o91
_journal_page_last               o91
_journal_paper_doi               10.1107/S1600536807062678
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H11 N O4 S'
_chemical_formula_moiety         'C10 H11 N O4 S'
_chemical_formula_sum            'C10 H11 N O4 S'
_chemical_formula_weight         241.26
_chemical_melting_point          394.9
_chemical_name_systematic
;
2-Methyl-2-(4-nitrophenylsulfanyl)propanoic acid
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                66.371(2)
_cell_angle_beta                 87.995(2)
_cell_angle_gamma                88.298(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9382(8)
_cell_length_b                   9.4500(11)
_cell_length_c                   9.6395(11)
_cell_measurement_reflns_used    2036
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.31
_cell_volume                     578.60(12)
_computing_cell_refinement       'SAINT-Plus NT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus NT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material
;
PLATON (Spek, 2003) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0480
_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^)+(0.06P)^2^+0.156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1718
_reflns_number_total             2036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln2010.cif
_cod_data_source_block           I
_cod_database_code               2217186
_cod_database_fobs_code          2217186