Supramolecular motifs in 1-(2-cyanoethyl)thymine and 1-(3-cyanopropyl)thymine
Borowiak, Teresa; Dutkiewicz, Grzegorz; Spychała, Jarosław; Acta Crystallographica Section C 63 (2007) o201–o203; doi:10.1107/S0108270107006385

data_2015857
_publ_section_title
;
 Supramolecular motifs in 1-(2-cyanoethyl)thymine and
 1-(3-cyanopropyl)thymine
;
_journal_coeditor_code           GD3083
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o201
_journal_page_last               o203
_journal_paper_doi               10.1107/S0108270107006385
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H11 N3 O2'
_chemical_formula_moiety         'C9 H11 N3 O2'
_chemical_formula_sum            'C9 H11 N3 O2'
_chemical_formula_weight         193.21
_chemical_name_common
;
1-(3-cyanopropyl)thymine
;
_chemical_name_systematic
;
4-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)butanenitrile
;
_space_group_IT_number           2
_space_group_name_Hall           '-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_method           SHELXL97
_cell_angle_alpha                75.815(10)
_cell_angle_beta                 78.364(12)
_cell_angle_gamma                80.780(11)
_cell_formula_units_Z            2
_cell_length_a                   4.8591(8)
_cell_length_b                   9.8205(12)
_cell_length_c                   10.5979(11)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.60
_cell_volume                     476.94(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and MERCURY
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.69
_diffrn_reflns_theta_min         2.5980
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0762P)^2^+0.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                1842
_reflns_number_total             2368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3083.cif
_cod_data_source_block           II
_cod_database_code               2015857
_cod_database_fobs_code          2015857