(2<i>R</i>,3<i>S</i>)-2-Ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic acid chloride monohydrate
Gaumet, Vincent; Weber, Valérie; Zaitsev, Valery P.; Madesclaire, Michel; Acta Crystallographica Section E 64 (2008) o1003–o1004; doi:10.1107/S1600536808012750

data_2218369
_publ_section_title
;
 (2<i>R</i>,3<i>S</i>)-2-Ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic
 acid chloride monohydrate
;
_journal_coeditor_code           CS2076
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_page_last               o1004
_journal_paper_doi               10.1107/S1600536808012750
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H11 N2 O5 +, Cl -, H2 O'
_chemical_formula_moiety         'C9 H11 N2 O5 +, Cl -, H2 O'
_chemical_formula_sum            'C9 H13 Cl N2 O6'
_chemical_formula_weight         280.66
_chemical_name_common
;
(2R,3S)-2-ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic acid
chloride monohydrate
;
_chemical_name_systematic
;
(2<i>R</i>,3<i>S</i>)-2-Ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic acid
chloride monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.626(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1286(17)
_cell_length_b                   5.056(3)
_cell_length_c                   15.848(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     630.2(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 63
_diffrn_standards_interval_time  116
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.628
_refine_ls_abs_structure_details 'Flack (1983), 2752 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.089(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0825P)^2^+0.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5058
_reflns_number_total             5517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2076.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2218369
_cod_database_fobs_code          2218369