7-(5-Carboxypentyl)-1,3-dimethylxanthine monohydrate
Carvalho, José João; Emmerling, Franziska; Schneider, Rudolf J.; Acta Crystallographica Section E 63 (2007) o3718–o3718; doi:10.1107/S1600536807037257

data_2214994
_publ_section_title
;
 7-(5-Carboxypentyl)-1,3-dimethylxanthine monohydrate
;
_journal_coeditor_code           BT2438
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3718
_journal_page_last               o3718
_journal_paper_doi               10.1107/S1600536807037257
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H18 N4 O4, H2 O'
_chemical_formula_moiety         'C13 H18 N4 O4, H2 O'
_chemical_formula_sum            'C13 H20 N4 O5'
_chemical_formula_weight         312.33
_chemical_name_common
;
7-(5-Carboxypentyl)-1,3-dimethylxanthine monohydrate
;
_chemical_name_systematic
;6-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-7-yl)hexanoic
 acid
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.370(4)
_cell_length_b                   34.55(2)
_cell_length_c                   9.960(9)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      3.45
_cell_volume                     1501(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics
;
<i>ORTEPIII</i> (Burnett & Johnson, 1996)
and <i>SHELXTL</i> (Sheldrick, 2001)
;
_computing_publication_material  <i>SHELXTL</i>
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10307
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.18
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                1861
_reflns_number_total             3520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2438.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214994
_cod_database_fobs_code          2214994