Caffeine‒<i>N</i>-phthaloyl-β-alanine (1/1)
Bhatti, Moazzam H.; Yunus, Uzma; Shah, Syed Raza; Flörke, Ulrich; Acta Crystallographica Section E 68 (2012) o1888–; doi:10.1107/S1600536812022696

data_2235204
_publ_section_title
;
 Caffeine--<i>N</i>-phthaloyl-\b-alanine (1/1)
;
_journal_coeditor_code           PV2544
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1888
_journal_paper_doi               10.1107/S1600536812022696
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H10 N4 O2, C11 H9 N O4'
_chemical_formula_moiety         'C8 H10 N4 O2, C11 H9 N O4'
_chemical_formula_sum            'C19 H19 N5 O6'
_chemical_formula_weight         413.39
_chemical_name_common
;
Caffeine--<i>N</i>-phthaloyl-\b-alanine (1/1)
;
_chemical_name_systematic
;
3-(1,3-dioxoisoindolin-2-yl)propanoic acid--
1,3,7-trimethyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione (1/1)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.105(4)
_cell_angle_beta                 82.394(4)
_cell_angle_gamma                72.865(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3411(17)
_cell_length_b                   9.0638(18)
_cell_length_c                   13.162(3)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.55
_cell_volume                     924.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0286
_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            8826
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       0.0023(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0581P)^2^+0.1919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3752
_reflns_number_total             4378
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2544.cif
_cod_data_source_block           I
_cod_database_code               2235204
_cod_database_fobs_code          2235204