Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.
Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek; Physical chemistry chemical physics : PCCP 13 (2011) 15854–15864; doi:10.1039/c1cp20680j

data_7206434
_publ_section_title
;
 Interpretation of substituent effects on (13)C and (15)N NMR chemical
 shifts in 6-substituted purines.
;
_journal_issue                   35
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15854
_journal_page_last               15864
_journal_paper_doi               10.1039/c1cp20680j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C14 H10 N4'
_chemical_formula_weight         234.26
_chemical_name_common            7-benzyl-6-ethynyl-7H-purine
_chemical_name_systematic
;
7-benzyl-6-ethynyl-7H-purine
;
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_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
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_cell_angle_alpha                75.951(12)
_cell_angle_beta                 71.904(13)
_cell_angle_gamma                77.940(13)
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_cell_length_a                   6.7837(11)
_cell_length_b                   8.7711(12)
_cell_length_c                   10.7042(15)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.485
_cell_measurement_theta_min      2.061
_cell_volume                     581.10(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KUMA KM4 + CCD'
_diffrn_measurement_method       'rotation method, \w--scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4291
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     167
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1616
_reflns_number_total             2038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cp20680j.txt
_cod_data_source_block           rm-1f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        581.10(15)
_cod_database_code               7206434