Benzyl <i>N</i>-{(1<i>S</i>)-2-hydroxy-1-[<i>N</i>'-(2-nitrobenzylidene)hydrazinylcarbonyl]ethyl}carbamate
de Souza, Marcus V. N.; Pinheiro, Alessandra C.; Tiekink, Edward R. T.; Wardell, Solange M. S. V.; Wardell, James L.; Acta Crystallographica Section E 66 (2010) o2023–o2024; doi:10.1107/S1600536810027273

data_2227150
_publ_section_title
;
 Benzyl
 <i>N</i>-{(1<i>S</i>)-2-hydroxy-1-[<i>N</i>'-(2-nitrobenzylidene)hydrazinylcarbonyl]ethyl}carbamate
;
_journal_coeditor_code           ZS2049
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2023
_journal_page_last               o2024
_journal_paper_doi               10.1107/S1600536810027273
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C18 H18 N4 O6'
_chemical_formula_sum            'C18 H18 N4 O6'
_chemical_formula_weight         386.36
_chemical_melting_point_gt       428
_chemical_melting_point_lt       429
_chemical_name_systematic
;
Benzyl <i>N</i>-{(1<i>S</i>)-2-hydroxy-1-[<i>N</i>'-(2-
nitrobenzylidene)hydrazinylcarbonyl]ethyl}carbamate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.457(9)
_cell_angle_beta                 92.087(7)
_cell_angle_gamma                97.319(9)
_cell_formula_units_Z            1
_cell_length_a                   4.6675(7)
_cell_length_b                   5.7001(7)
_cell_length_c                   16.645(3)
_cell_measurement_reflns_used    18416
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     438.91(12)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_av_sigmaI/netI    0.098
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7083
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         3.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1791
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.147
_refine_ls_R_factor_gt           0.089
_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^)+(0.037P)^2^+1.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.160
_refine_ls_wR_factor_ref         0.190
_reflns_number_gt                1243
_reflns_number_total             1791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        438.90(11)
_cod_database_code               2227150
_cod_database_fobs_code          2227150