5-Acetyl-2-amino-6-methyl-4-phenyl-4<i>H</i>-pyran-3-carbonitrile and 2-amino-5-benzoyl-6-methyl-4-phenyl-4<i>H</i>-pyran-3-carbonitrile acetonitrile solvate
Vladimir N. Nesterov; David J. Wiedenfeld; Svitlana V. Nesterova; Lucas F. Hastings; Acta Crystallographica Section C 62 (2006) o705–o708; doi:10.1107/S010827010604844X

data_2015711
_publ_section_title
;
 5-Acetyl-2-amino-6-methyl-4-phenyl-4<i>H</i>-pyran-3-carbonitrile and
 2-amino-5-benzoyl-6-methyl-4-phenyl-4<i>H</i>-pyran-3-carbonitrile
 acetonitrile solvate
;
_journal_coeditor_code           SQ3047
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o705
_journal_page_last               o708
_journal_paper_doi               10.1107/S010827010604844X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H16 N2 O2 , C2 H3 N'
_chemical_formula_moiety         'C20 H16 N2 O2 , C2 H3 N'
_chemical_formula_sum            'C22 H19 N3 O2'
_chemical_formula_weight         357.40
_chemical_name_systematic
;
2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile acetonitrile
solvate
;
_space_group_IT_number           2
_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_method           SHELXTL2001
_cell_angle_alpha                73.376(7)
_cell_angle_beta                 82.308(6)
_cell_angle_gamma                72.856(7)
_cell_formula_units_Z            2
_cell_length_a                   8.273(2)
_cell_length_b                   9.313(2)
_cell_length_c                   13.881(3)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     977.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8803
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0435
_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^)+(0.069P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                2935
_reflns_number_total             4059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3047.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015711
_cod_database_fobs_code          2015711