6a,7-Dihydro-2,6-dimethyl-7-phenyl-6<i>H</i>-chromeno[4,3-<i>d</i>]-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-6a-ol
Kovalevsky, A. Yu.; Chebanov, V. A.; Desenko, S. M.; Komykhov, S. A.; Orlov, V. D.; Shishkin, O. V.; Meier, H.; Acta Crystallographica Section C 53 (1997) 1356–1357; doi:10.1107/S0108270197003569

data_2006458
_publ_section_title
6a,7-Dihydro-2,6-dimethyl-7-phenyl-6<i>H</i>-chromeno[4,3-<i>d</i>]-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-6a-ol
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1356
_journal_page_last               1357
_journal_paper_doi               10.1107/S0108270197003569
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H18 N4 O2'
_chemical_formula_sum            'C20 H18 N4 O2'
_chemical_formula_weight         346.38
_chemical_melting_point          518.1(10)
_chemical_name_systematic
;
6a,7-dihydro-2,6-dimethyl-7-phenyl-
6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]
pyrimidine-6a-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.770(2)
_cell_length_b                   10.045(2)
_cell_length_c                   16.499(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     1723.6(6)
_computing_cell_refinement       'P3/PC Diffractometer Program'
_computing_data_collection       'P3/PC Diffractometer Program (Siemens, 1989)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994) '
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q-2\q
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2618
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.756
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.7176P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.201
_refine_ls_wR_factor_obs         .108
_reflns_number_observed          1685
_reflns_number_total             2467
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1134.cif
_cod_data_source_block           piran
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '244--246\%C' was changed to
'518.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006458