3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate
Gao, Min; Lu, Li-Ping; IUCrData 2 (2017) x170271–; doi:10.1107/S2414314617002711

data_1545307
_publ_section_title
;
 3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate
;
_journal_coeditor_code           HB4124
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170271
_journal_paper_doi               10.1107/S2414314617002711
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C10 H13 N O4, H2 O'
_chemical_formula_moiety         'C10 H13 N O4, H2 O'
_chemical_formula_sum            'C10 H15 N O5'
_chemical_formula_weight         229.23
_chemical_name_systematic
;
3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5140(11)
_cell_length_b                   12.418(3)
_cell_length_c                   15.372(3)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.68
_cell_volume                     1052.6(4)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       mar165
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  mar165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7200
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5039
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         29.344
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            'light yelloe'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.2(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.2819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2624
_reflns_number_total             2721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4124sup1.cif
_cod_data_source_block           I
_cod_database_code               1545307
_cod_database_fobs_code          1545307
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              26308
_shelx_res_checksum              42946