Structure of 8-(dicyclopropylmethyl)-1,3-dipropylxanthine
Hirayama, N.; Nagahara, Y.; Shimada, J.; Suzuki, F.; Acta Crystallographica Section C 49 (1993) 1413–1414; doi:10.1107/S0108270193000678

data_2001563
_publ_section_title
;
 Structure of 8-(dicyclopropylmethyl)-1,3-dipropylxanthine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1413
_journal_page_last               1414
_journal_paper_doi               10.1107/S0108270193000678
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H26 N4 O2'
_chemical_formula_weight         330.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                99.260(10)
_cell_angle_beta                 105.300(10)
_cell_angle_gamma                72.900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7180(10)
_cell_length_b                   9.8300(10)
_cell_length_c                   10.7310(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      47
_cell_measurement_theta_min      35
_cell_volume                     941.20(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3994
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.021
_diffrn_standards_interval_time  83.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_meas      1.19
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.35(5)
_refine_diff_density_min         -0.28(5)
_refine_ls_extinction_coef       2.14E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   0.686
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3041
_refine_ls_R_factor_obs          0.073
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          3041
_reflns_number_total             3795
_reflns_observed_criterion       |F~o~|>3.0\s(|F~o~|)
_cod_data_source_file            oh1014.cif
_cod_data_source_block           oh1014_structure_1_of_1
_cod_original_cell_volume        941.2(3)
_cod_database_code               2001563