Strecker intermediates as non-pollutant scavengers for cyanides
Godinez-Salomon, Fernando; Hallen-Lopez, Jose M.; Höpfl, Herbert; Morales-Pacheco, Adela; Beltrán, Hiram I.; Zamudio-Rivera, Luis S.; Green Chemistry 7 (2005) 716–; doi:10.1039/b504406e

data_7203787
_publ_section_title
;
 Strecker intermediates as non-pollutant scavengers for cyanides
;
_journal_issue                   10
_journal_name_full               'Green Chemistry'
_journal_page_first              716
_journal_paper_doi               10.1039/b504406e
_journal_volume                  7
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_sum            'C12 H22 N Na O6'
_chemical_formula_weight         299.3
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      171
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2005-08-01T23:45:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.1806(15)
_cell_length_b                   21.1806(15)
_cell_length_c                   5.6912(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2211.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics
;
 Bruker SHELXTL &
 Ortep-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
 Bruker SHELXTL &
 WinGX publication routines (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            21426
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1441
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          1.247
_refine_ls_shift/su_mean         0.083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+3.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1429
_reflns_number_total             1441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504406e.txt
_cod_data_source_block           anisecm
_cod_database_code               7203787