Benzyl <i>N</i>-((<i>S</i>)-2-hydroxy-1-{<i>N</i>'-[(<i>E</i>)-2-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate from synchrotron data
Pinheiro, Alessandra C.; de Souza, Marcus V. N.; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 66 (2010) o1004–o1005; doi:10.1107/S1600536810011463

data_2225523
_publ_section_title
;
 Benzyl
 <i>N</i>-((<i>S</i>)-2-hydroxy-1-{<i>N</i>'-[(<i>E</i>)-2-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate
 from synchrotron data
;
_journal_coeditor_code           HB5379
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1004
_journal_page_last               o1005
_journal_paper_doi               10.1107/S1600536810011463
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H21 N3 O5'
_chemical_formula_moiety         'C19 H21 N3 O5'
_chemical_formula_sum            'C19 H21 N3 O5'
_chemical_formula_weight         371.39
_chemical_name_systematic
;
Benzyl <i>N</i>-((<i>S</i>)-2-hydroxy-1-{<i>N</i>'-[(<i>E</i>)-
2-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.002(6)
_cell_length_b                   14.053(14)
_cell_length_c                   21.09(2)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      3.1
_cell_volume                     1779(3)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'APEX2 (Bruker, 2008)'
_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_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logics CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13639
_diffrn_reflns_theta_full        24.3
_diffrn_reflns_theta_max         24.3
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details nd
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1827
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.29
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.030
_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^)+(0.0788P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                1627
_reflns_number_total             1827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5379.cif
_cod_data_source_block           I
_cod_database_code               2225523
_cod_database_fobs_code          2225523