Two <i>N</i>-<i>ortho</i>-nitrobenzenesulfonyl α,α-disubstituted amino acid adducts
Hammarström, Lars G. J.; Zhang, Tao; Giraldés, José; McLaughlin, Mark L.; Billodeaux, Damon R.; Fronczek, Frank R.; Acta Crystallographica Section C 56 (2000) 1484–1486; doi:10.1107/S0108270100012464

data_2011598
_publ_section_title
;
 Two <i>N</i>-<i>ortho</i>-nitrobenzenesulfonyl \a,\a-disubstituted
 amino acid adducts
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1484
_journal_page_last               1486
_journal_paper_doi               10.1107/S0108270100012464
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H12 N2 O6 S'
_chemical_formula_sum            'C10 H12 N2 O6 S'
_chemical_formula_weight         288.28
_chemical_name_systematic
;
N-(2-nitrobenzenesulfonyl)-2-amino isobutyric acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.665(3)
_cell_length_b                   10.614(2)
_cell_length_c                   11.121(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      14.8
_cell_volume                     1218.0(6)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 199b)'
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 (with Oxford Cryostream)'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4282
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .292
_exptl_absorpt_correction_T_max  .944
_exptl_absorpt_correction_T_min  .880
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .20
_refine_diff_density_max         .46
_refine_diff_density_min         -.37
_refine_ls_extinction_coef       .0105(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.4249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .109
_reflns_number_gt                2710
_reflns_number_total             3536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1155.cif
_cod_data_source_block           I
_cod_original_cell_volume        1217.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011598