New class of highly stable nonaromatic tautomers.
Seillan, Claire; Marsal, Philippe; Siri, Olivier; Organic & biomolecular chemistry 8 (2010) 3882–3887; doi:10.1039/c003450a

data_7153358
_publ_section_title
;
 New class of highly stable nonaromatic tautomers.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3882
_journal_page_last               3887
_journal_paper_doi               10.1039/c003450a
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C12 H8 N2 O'
_chemical_formula_sum            'C12 H8 N2 O'
_chemical_formula_weight         196.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-05-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.459(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.931(1)
_cell_length_b                   4.4136(3)
_cell_length_c                   22.572(2)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      0.91
_cell_volume                     1874.0(2)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Bruker-Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan'
_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  0.086
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4305
_diffrn_reflns_theta_full        22.31
_diffrn_reflns_theta_max         22.31
_diffrn_reflns_theta_min         4.02
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .025
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.12
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.6222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                803
_reflns_number_total             1177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003450a.txt
_cod_data_source_block           shelxl_8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7153358