<i>tert</i>-Butyl <i>N</i>-{(1<i>S</i>)-1-[(2,4-dihydroxybenzylidene)hydrazinecarbonyl]-2-hydroxyethyl}carbamate ethanol monosolvate
Pinheiro, Alessandra C.; de Souza, Marcus V. N.; Tiekink, Edward R. T.; Wardell, Solange M. S. V.; Wardell, James L.; Acta Crystallographica Section E 67 (2011) o581–o582; doi:10.1107/S1600536811003795

data_2229394
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-{(1<i>S</i>)-1-[(2,4-dihydroxybenzylidene)hydrazinecarbonyl]-2-hydroxyethyl}carbamate
 ethanol monosolvate
;
_journal_coeditor_code           HB5793
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o581
_journal_page_last               o582
_journal_paper_doi               10.1107/S1600536811003795
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H21 N3 O6, C2 H6 O'
_chemical_formula_moiety         'C15 H21 N3 O6, C2 H6 O'
_chemical_formula_sum            'C17 H27 N3 O7'
_chemical_formula_weight         385.42
_chemical_name_systematic
;
<i>tert</i>-Butyl
<i>N</i>-{(1<i>S</i>)-1-[(2,4-dihydroxybenzylidene)hydrazinecarbonyl]-
2-hydroxyethyl}carbamate ethanol monosolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 122.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4054(4)
_cell_length_b                   8.7266(2)
_cell_length_c                   15.0105(4)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1928.87(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19885
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0606P)^2^+1.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                2303
_reflns_number_total             2369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5793.cif
_cod_data_source_block           I
_cod_original_cell_volume        1928.87(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2229394
_cod_database_fobs_code          2229394