data_3000124
loop_
_publ_author_name
'Mouhri, Zhor Senhaji'
'Goodfellow, Elliot'
'Kelley, Steven P.'
'Stein, Robin'
'Rogers, Robin D.'
'Jean-Claude, Bertrand'
_journal_name_full               'To be published in Molecules'
_chemical_formula_sum            'C16.5 H15 N4.5 O3.5'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.651(6)
_cell_angle_gamma                90
_cell_length_a                   13.856(3)
_cell_length_b                   4.9842(9)
_cell_length_c                   23.836(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1617.8(6)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_R_factor_all          0.2820
_refine_ls_R_factor_gt           0.1434
_refine_ls_wR_factor_gt          0.3046
_cod_database_code               3000124
_cod_hold_until_date             2017-09-19
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
