A stacked pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule: the effect on stacking of an ethyl group in comparison with a methyl group
Avasthi, Kamlakar; Aswal, Sangeeta; Maulik, Prakas R.; Acta Crystallographica Section C 57 (2001) 1324–1325; doi:10.1107/S0108270101013518

data_2012357
_publ_section_title
;
 A stacked pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule:
 the effect on stacking of an ethyl group in comparison with a methyl
 group
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1324
_journal_page_last               1325
_journal_paper_doi               10.1107/S0108270101013518
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H24 N8 O2 S2'
_chemical_formula_moiety         'C19 H24 N8 O2 S2'
_chemical_formula_sum            'C19 H24 N8 O2 S2'
_chemical_formula_weight         460.58
_chemical_melting_point          .114E-112
_chemical_name_common            pyrazolo[3,4-d]pyrimidin
_chemical_name_systematic
;
1,1'-(1,3-propanediyl)bis(5-ethyl-6-methylthio-4,5-dihydro-1H-
pyrazolo[3,4-d]pyrimidin-4-one)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 115.52
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.385(2)
_cell_length_b                   9.1290(10)
_cell_length_c                   16.8400(10)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.7
_cell_volume                     4354.1(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
;
NRCVAX (Gabe et al., 1989), ORTEP (Johnson, 1965) and PLUTO (Motherwell &
Clegg, 1978)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker P4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .020
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .33
_refine_diff_density_max         .20
_refine_diff_density_min         -.30
_refine_ls_extinction_coef       .00100(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+3.2946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                3276
_reflns_number_total             3826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1145.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012357
_cod_database_fobs_code          2012357