<i>rac</i>-3-<i>exo</i>-Ammonio-7-<i>anti</i>-carboxytricyclo[2.2.1.0.^2,6^]heptane-3-<i>endo</i>-carboxylate monohydrate
Smith, Graham; Wermuth, Urs D.; Jenkins, Ian D.; Acta Crystallographica Section E 68 (2012) o1468–o1469; doi:10.1107/S1600536812016236

data_2234730
_publ_section_title
;
 <i>rac</i>-3-<i>exo</i>-Ammonio-7-<i>anti</i>-carboxytricyclo[2.2.1.0.^2,6^]heptane-3-<i>endo</i>-carboxylate
 monohydrate
;
_journal_coeditor_code           LH5454
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1468
_journal_page_last               o1469
_journal_paper_doi               10.1107/S1600536812016236
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H11 N O4, H2 O'
_chemical_formula_moiety         'C9 H11 N O4, H2 O'
_chemical_formula_sum            'C9 H13 N O5'
_chemical_formula_weight         215.20
_chemical_name_common
;
3-azaniumyl-7-carboxytricyclo[2.2.1.0^2,6^]heptane-3-carboxylate monohydrate
;
_chemical_name_systematic
;
<i>rac</i>-3-<i>exo</i>-Ammonio-7-<i>anti</i>-
carboxytricyclo[2.2.1.0^2,6^]heptane-3-<i>endo</i>-carboxylate monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.888(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7565(2)
_cell_length_b                   11.4103(2)
_cell_length_c                   10.3339(3)
_cell_measurement_reflns_used    3396
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      3.17
_cell_volume                     911.27(4)
_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  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S Ultra CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7572
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0525P)^2^+0.0562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1589
_reflns_number_total             2128
_reflns_threshold_expression     'I>2\s(I) '
_cod_data_source_file            lh5454.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234730
_cod_database_fobs_code          2234730