Chromogenic Oxazines for Cyanide Detection
Massimiliano Tomasulo; Salvatore Sortino; Andrew J. P. White; Françisco M. Raymo; Journal of Organic Chemistry 71 (2006) 744–753; doi:10.1021/jo052096r

data_4021416
_publ_section_title
;
 Chromogenic Oxazines for Cyanide Detection
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              744
_journal_page_last               753
_journal_paper_doi               10.1021/jo052096r
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C40 H62 N4 O6'
_chemical_formula_weight         694.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.163(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5783(9)
_cell_length_b                   25.749(3)
_cell_length_c                   16.5586(17)
_cell_measurement_temperature    173(2)
_cell_volume                     4060.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37526
_diffrn_reflns_theta_full        71.15
_diffrn_reflns_theta_max         71.15
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1029
_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^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                5514
_reflns_number_total             7678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052096rrom20051006_103941_3.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021416