Isovaline monohydrate
Butcher, Ray J.; Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.; Acta Crystallographica Section E 69 (2013) o1829–o1830; doi:10.1107/S1600536813031620

data_2238885
_publ_section_title
;
 Isovaline monohydrate
;
_journal_coeditor_code           JJ2178
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1829
_journal_page_last               o1830
_journal_paper_doi               10.1107/S1600536813031620
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C5 H11 N O2, H2 O'
_chemical_formula_moiety         'C5 H11 N O2, H2 O'
_chemical_formula_sum            'C5 H13 N O3'
_chemical_formula_weight         135.16
_chemical_name_common
;
Isovaline monohydrate
;
_chemical_name_systematic
;
2-Azaniumyl-2-methylbutanoate monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   5.9089(5)
_cell_length_b                   10.4444(10)
_cell_length_c                   11.9274(11)
_cell_measurement_reflns_used    679
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.2867
_cell_measurement_theta_min      3.6985
_cell_volume                     736.10(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1662
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.42
_diffrn_reflns_theta_min         5.63
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0930P)^2^+0.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                1072
_reflns_number_total             1204
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2178.cif
_cod_data_source_block           I
_cod_database_code               2238885