Kinetic and thermodynamic study of 2′-hydroxy-8-methoxyflavylium. Reaction network interconverting flavylium cation and flavanone
Petrov, Vesselin; Diniz, Ana Marta; Cunha-Silva, Luís; Parola, A. Jorge; Pina, Fernando; RSC Advances 3 (2013) 10786–; doi:10.1039/c3ra40846a

data_7238990
_publ_section_title
;
 Kinetic and thermodynamic study of 2&#x2032;-hydroxy-8-methoxyflavylium.
 Reaction network interconverting flavylium cation and flavanone
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              10786
_journal_paper_doi               10.1039/c3ra40846a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C16 H14 O4'
_chemical_formula_sum            'C16 H14 O4'
_chemical_formula_weight         270.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_date             '18 October 2012'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                76.093(3)
_cell_angle_beta                 85.589(3)
_cell_angle_gamma                73.234(3)
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_cell_length_b                   7.4620(5)
_cell_length_c                   12.5730(9)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.93
_cell_volume                     620.74(8)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2334
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0473P)^2^+0.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                1783
_reflns_number_total             2334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ra40846a.txt
_cod_data_source_block           jp0312
_cod_original_cell_volume        620.74(7)
_cod_database_code               7238990