data_2006182
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 777
_journal_page_last 779
_publ_section_title
;
Methylxanthines I.  Anhydrous Theophylline
;
loop_
_publ_author_name
 'Ebisuzaki, Yukiko'
 'Boyle, Paul D.'
 'Smith, Jennifer A.'
_chemical_name_common 'Theophylline'
_chemical_formula_moiety 'C7 H8 N4 O2'
_chemical_formula_sum 'C7 H8 N4 O2'
_chemical_formula_weight 180.16
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 1/2-x,1/2+y,1/2+z
 1/2+x,1/2-y,z
 -x,-y,1/2+z
_cell_length_a 24.612(2)
_cell_length_b 3.8302(4)
_cell_length_c 8.5010(5)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 801.38(12)
_cell_formula_units_Z 4
_cell_measurement_temperature 293
_exptl_crystal_density_diffrn 1.493
_diffrn_ambient_temperature 293
_refine_ls_R_factor_obs .053
_refine_ls_wR_factor_obs .056
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
 N1 .90933(14) .3795(13) .7289(7) .043(2) Uij ? . N
 C2 .9182(2) .2581(15) .5740(8) .046(3) Uij ? . C
 N3 .87764(16) .3067(12) .4677(7) .043(2) Uij ? . N
 C4 .82936(17) .4592(13) .5151(6) .035(3) Uij ? . C
 C5 .82219(16) .5719(14) .6641(7) .033(2) Uij ? . C
 C6 .86184(17) .5454(14) .7865(7) .037(3) Uij ? . C
 N7 .76965(14) .7031(12) .6688(6) .037(2) Uij ? . N
 C8 .74988(19) .6607(16) .5249(7) .040(3) Uij ? . C
 N9 .78433(16) .5109(13) .4275(6) .044(2) Uij ? . N
 C10 .9538(2) .323(2) .8448(10) .069(4) Uij ? . C
 O11 .96018(14) .1045(13) .5412(7) .070(3) Uij ? . O
 C12 .8846(2) .1913(17) .3041(8) .057(3) Uij ? . C
 O13 .85785(12) .6411(11) .92206 .051(2) Uij ? . O
 H7 .752(2) .800(17) .751(8) .061(19) Uiso ? . H
 H8 .710(2) .717(15) .500(8) .062(16) Uiso ? . H
 H10a .984 .208 .794 .0792 Uiso ? . H
 H10b .966 .543 .886 .0792 Uiso ? . H
 H10c .941 .179 .929 .0792 Uiso ? . H
 H12a .920 .094 .292 .0674 Uiso ? . H
 H12b .858 .019 .279 .0674 Uiso ? . H
 H12c .881 .389 .235 .0674 Uiso ? . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
 N1 .0215(18) .057(3) .050(3) .0006(19) -.0055(19) .007(2) N
 C2 .034(3) .043(3) .062(4) .003(2) .011(3) .006(3) C
 N3 .038(2) .047(3) .042(2) .004(2) .0146(19) -.005(2) N
 C4 .029(2) .040(3) .037(3) -.002(2) .003(2) -.001(3) C
 C5 .0258(19) .044(3) .030(2) -.002(2) .001(2) -.005(3) C
 C6 .031(2) .045(3) .034(3) -.006(2) .001(2) .004(3) C
 N7 .0272(16) .059(3) .026(2) .005(2) .0002(17) -.007(2) N
 C8 .033(2) .052(3) .036(3) .008(2) -.004(2) -.003(3) C
 N9 .039(2) .061(3) .031(2) .004(2) -.0007(19) -.006(2) N
 C10 .034(3) .092(5) .082(5) .004(3) -.026(3) .008(5) C
 O11 .039(2) .083(4) .088(3) .022(2) .017(2) .007(3) O
 C12 .060(3) .060(4) .052(4) .003(3) .023(3) -.009(3) C
 O13 .0416(17) .078(3) .032(2) -.0067(19) -.0070(15) -.003(2) O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 N1 C2 ? ? 1.413(9) y
 N1 C6 ? ? 1.418(7) y
 N1 C10 ? ? 1.488(8) y
 C2 N3 ? ? 1.360(8) y
 C2 O11 ? ? 1.221(6) y
 N3 C4 ? ? 1.384(6) y
 N3 C12 ? ? 1.469(8) y
 C4 C5 ? ? 1.349(8) y
 C4 N9 ? ? 1.350(6) y
 C5 C6 ? ? 1.430(7) y
 C5 N7 ? ? 1.388(5) y
 C6 O13 ? ? 1.213(6) y
 N7 C8 ? ? 1.327(8) y
 N7 H7 ? ? .90(7) y
 C8 N9 ? ? 1.316(7) y
 C8 H8 ? ? 1.02(6) y
 C10 H10a ? ? .960(7) n
 C10 H10b ? ? .960(8) n
 C10 H10c ? ? .960(8) n
 C12 H12a ? ? .960(6) n
 C12 H12b ? ? .960(6) n