Hydrolysis of Acyloxy Nitroso Compounds Yields Nitroxyl (HNO)
Xin Sha; T. Scott Isbell; Rakesh P. Patel; Cynthia S. Day; S. Bruce King; Journal of the American Chemical Society 128 (2006) 9687–9692; doi:10.1021/ja062365a

data_4110758
_publ_contact_author_address
; 
Department of Chemistry 
Wake Forest University
Winston-Salem, N.C. 27109
U.S.A.
;
_publ_contact_author_email       kingsb@wfu.edu
_publ_contact_author_fax         '336 758 4656'
_publ_contact_author_name        'S. Bruce King'
_publ_contact_author_phone       '336 758 5774'
_publ_section_title
;
 Hydrolysis of Acyloxy Nitroso Compounds Yields Nitroxyl (HNO)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9687
_journal_page_last               9692
_journal_paper_doi               10.1021/ja062365a
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C13 H14 N2 O5'
_chemical_formula_weight         278.26
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_beta                 90.723(7)
_cell_angle_gamma                90.00
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_cell_length_b                   11.183(5)
_cell_length_c                   19.130(8)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.899
_cell_measurement_theta_min      3.797
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
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_exptl_crystal_description       irregular
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1011P)^2^+0.1692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
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_cod_original_cell_volume        1328.5(10)
_cod_database_code               4110758