Benzyl <i>N</i>-(1-{<i>N</i>'-[(<i>E</i>)-2,3-dihydroxybenzylidene]hydrazinecarbonyl}-2-hydroxyethyl)carbamate dihydrate
Wardell, Solange M. S. V.; Tiekink, Edward R. T.; de Souza, Marcus V. N.; Pinheiro, Alessandra C.; Wardell, James L.; Acta Crystallographica Section E 67 (2011) o2155–o2156; doi:10.1107/S1600536811029370

data_2231135
_publ_section_title
;
 Benzyl
 <i>N</i>-(1-{<i>N</i>'-[(<i>E</i>)-2,3-dihydroxybenzylidene]hydrazinecarbonyl}-2-hydroxyethyl)carbamate
 dihydrate
;
_journal_coeditor_code           HB6326
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2155
_journal_page_last               o2156
_journal_paper_doi               10.1107/S1600536811029370
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H19 N3 O6, 2H2 O'
_chemical_formula_moiety         'C18 H19 N3 O6, 2(H2 O)'
_chemical_formula_sum            'C18 H23 N3 O8'
_chemical_formula_weight         409.39
_chemical_name_systematic
;
Benzyl <i>N</i>-(1-{<i>N</i>'-[(<i>E</i>)-2,3-
dihydroxybenzylidene]hydrazinecarbonyl}-2-hydroxyethyl)carbamate dihydrate
;
_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                   4.7570(2)
_cell_length_b                   13.1011(4)
_cell_length_c                   30.5511(9)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1904.00(11)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker--Nonius Roper CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f  and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12958
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            pale-brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0340P)^2^+0.4778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                1984
_reflns_number_total             2560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6326.cif
_cod_data_source_block           I
_cod_database_code               2231135
_cod_database_fobs_code          2231135