#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100629
loop_
_publ_author_name
'Mrvoš-Sermek, D.'
'Cetina, M.'
'Krištafor, V.'
'Džolić, Z.'
'Mintas, M.'
_publ_section_title
;
Crystal structure of 9-methyl-(6-N-pyrrolyl)purine, C₁₀H₉N₅
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              273
_journal_page_last               274
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C10 H9 N5'
_chemical_formula_sum            'C10 H9 N5'
_chemical_formula_weight         199.22
_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                90.00
_cell_angle_beta                 91.009(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.053(1)
_cell_length_b                   10.231(1)
_cell_length_c                   16.639(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1881.3(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.407
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.05429(12) 0.32324(13) 0.61096(8) 0.0544(3) Uani 1 d . . .
C2 C -0.01144(15) 0.33443(18) 0.54270(11) 0.0609(4) Uani 1 d . . .
N3 N -0.00634(12) 0.26268(14) 0.47638(8) 0.0577(4) Uani 1 d . . .
C4 C 0.07772(12) 0.16962(14) 0.48317(8) 0.0455(3) Uani 1 d . . .
C5 C 0.15308(12) 0.14528(13) 0.55011(8) 0.0430(3) Uani 1 d . . .
C6 C 0.13692(12) 0.22791(13) 0.61550(8) 0.0427(3) Uani 1 d . . .
N7 N 0.22816(12) 0.03978(13) 0.53532(8) 0.0542(3) Uani 1 d . . .
C8 C 0.19761(16) 0.00457(17) 0.46234(10) 0.0579(4) Uani 1 d . . .
N9 N 0.10791(11) 0.07715(13) 0.42736(7) 0.0518(3) Uani 1 d . . .
C10 C 0.0553(2) 0.0611(2) 0.34668(10) 0.0638(5) Uani 1 d . . .
N11 N 0.20163(11) 0.21708(11) 0.68787(7) 0.0457(3) Uani 1 d . . .
C12 C 0.29755(15) 0.13361(16) 0.70448(10) 0.0547(4) Uani 1 d . . .
C13 C 0.33555(17) 0.15562(18) 0.78093(10) 0.0602(4) Uani 1 d . . .
C14 C 0.26328(16) 0.25484(18) 0.81339(10) 0.0592(4) Uani 1 d . . .
C15 C 0.18167(16) 0.29123(16) 0.75610(9) 0.0545(4) Uani 1 d . . .
H2 H -0.0713(17) 0.4015(19) 0.5395(11) 0.072(5) Uiso 1 d . . .
H8 H 0.2333(17) -0.070(2) 0.4314(12) 0.078(6) Uiso 1 d . . .
H101 H 0.079(2) -0.025(3) 0.3274(16) 0.126(10) Uiso 1 d . . .
H102 H -0.034(3) 0.049(3) 0.3498(15) 0.119(9) Uiso 1 d . . .
H103 H 0.074(3) 0.134(3) 0.317(2) 0.141(11) Uiso 1 d . . .
H12 H 0.3256(15) 0.0733(17) 0.6661(11) 0.061(5) Uiso 1 d . . .
H13 H 0.4005(19) 0.114(2) 0.8075(13) 0.080(6) Uiso 1 d . . .
H14 H 0.2740(16) 0.2887(17) 0.8671(11) 0.065(5) Uiso 1 d . . .
H15 H 0.1195(18) 0.3560(19) 0.7555(12) 0.074(6) Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.3375(18) . ?
N1 C2 1.342(2) . ?
C2 N3 1.327(2) . ?
C2 H2 0.954(19) . ?
N3 C4 1.334(2) . ?
C4 N9 1.3711(19) . ?
C4 C5 1.4014(19) . ?
C5 N7 1.3861(18) . ?
C5 C6 1.392(2) . ?
C6 N11 1.3941(18) . ?
N7 C8 1.305(2) . ?
C8 N9 1.361(2) . ?
C8 H8 1.01(2) . ?
N9 C10 1.463(2) . ?
C10 H101 0.97(3) . ?
C10 H102 1.00(3) . ?
C10 H103 0.92(3) . ?
N11 C12 1.3854(19) . ?
N11 C15 1.3863(19) . ?
C12 C13 1.351(2) . ?
C12 H12 0.945(18) . ?
C13 C14 1.406(3) . ?
C13 H13 0.94(2) . ?
C14 C15 1.353(2) . ?
C14 H14 0.965(18) . ?
C15 H15 0.95(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122396
