Benzyl <i>N</i>-(1-{<i>N</i>'-[(<i>E</i>)-2-chlorobenzylidene]hydrazinecarbonyl}-2-hydroxyethyl)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 67 (2011) o1868–o1869; doi:10.1107/S1600536811024895

data_2230683
_publ_section_title
;
 Benzyl
 <i>N</i>-(1-{<i>N</i>'-[(<i>E</i>)-2-chlorobenzylidene]hydrazinecarbonyl}-2-hydroxyethyl)carbamate
;
_journal_coeditor_code           HB5927
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1868
_journal_page_last               o1869
_journal_paper_doi               10.1107/S1600536811024895
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H18 Cl N3 O4'
_chemical_formula_moiety         'C18 H18 Cl N3 O4'
_chemical_formula_sum            'C18 H18 Cl N3 O4'
_chemical_formula_weight         375.80
_chemical_name_systematic
;
Benzyl <i>N</i>-(1-{<i>N</i>'-[(<i>E</i>)-2-
chlorobenzylidene]hydrazinecarbonyl}-2-hydroxyethyl)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                95.669(6)
_cell_angle_beta                 95.886(7)
_cell_angle_gamma                94.467(6)
_cell_formula_units_Z            1
_cell_length_a                   4.6804(4)
_cell_length_b                   5.6037(7)
_cell_length_c                   16.946(2)
_cell_measurement_reflns_used    13950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     438.20(8)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6351
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.393
_refine_ls_abs_structure_details 'Flack (1983), 1476 Friedel pairs'
_refine_ls_abs_structure_Flack   0.15(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                2520
_reflns_number_total             3438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5927.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               2230683
_cod_database_fobs_code          2230683