(<i>Z</i>)-2-(2-Aminothiazol-3-ium-4-yl)-2-[2-(<i>tert</i>-butoxycarbonyl)isopropoxyimino]acetate monohydrate
Xiang-Wei Cheng; Acta Crystallographica Section E 63 (2007) o3582–o3582; doi:10.1107/S1600536807034939

data_2214589
_publ_section_title
;(<i>Z</i>)-2-(2-Aminothiazol-3-ium-4-yl)-2-[2-(<i>tert</i>-butoxycarbonyl)isopropoxyimino]acetate
 monohydrate
;
_journal_coeditor_code           CI2412
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3582
_journal_page_last               o3582
_journal_paper_doi               10.1107/S1600536807034939
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H19 N3 O5 S, H2 O'
_chemical_formula_moiety         'C13 H19 N3 O5 S, H2 O'
_chemical_formula_sum            'C13 H21 N3 O6 S'
_chemical_formula_weight         347.39
_chemical_name_systematic
;
(<i>Z</i>)-2-(2-Aminothiazol-3-ium-4-yl)-2-[2-(<i>tert</i>-butoxycarbonyl)-
isopropoxyimino]acetate monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7918(17)
_cell_length_b                   12.2489(15)
_cell_length_c                   22.595(3)
_cell_measurement_reflns_used    31871
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.2
_cell_volume                     3540.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31871
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.57
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.281
_refine_ls_extinction_coef       0.0151(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+2.4239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3096
_reflns_number_total             3232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2412.cif
_cod_data_source_block           I
_cod_original_cell_volume        3540.2(8)
_cod_database_code               2214589
_cod_database_fobs_code          2214589