Aromatic C-nitrosation of a bioactive molecule. Nitrosation of minoxidil.
González-Jiménez, Mario; Arenas-Valgañón, Jorge; Calle, Emilio; Casado, Julio; Organic & biomolecular chemistry 9 (2011) 7680–7684; doi:10.1039/c1ob05686g

data_7152026
_publ_section_title
;
 Aromatic C-nitrosation of a bioactive molecule. Nitrosation of minoxidil.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7680
_journal_page_last               7684
_journal_paper_doi               10.1039/c1ob05686g
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C9 H15.5 N6 O2.75'
_chemical_formula_weight         251.77
_space_group_IT_number           2
_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                110.437(2)
_cell_angle_beta                 95.594(2)
_cell_angle_gamma                91.674(2)
_cell_formula_units_Z            8
_cell_length_a                   10.2884(3)
_cell_length_b                   13.6490(3)
_cell_length_c                   18.6062(5)
_cell_measurement_temperature    273(2)
_cell_volume                     2431.07(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9880
_diffrn_reflns_theta_full        50.17
_diffrn_reflns_theta_max         50.17
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.886
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          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^)+(0.0647P)^2^+1.2950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                4285
_reflns_number_total             4834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05686g.txt
_cod_data_source_block           2fin
_cod_original_cell_volume        2431.07(11)
_cod_database_code               7152026