data_2002013
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 394
_journal_page_last 398
_publ_section_title
;
?
;
loop_
_publ_author_name
'Hsu, L.-Y.'
'Nordman, C.E.'
'Kenny, D.H.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C16 H14 N4 O4'
_chemical_formula_weight 326.3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_cell_length_a 7.7130(10)
_cell_length_b 13.359(2)
_cell_length_c 15.557(2)
_cell_angle_alpha  90
_cell_angle_beta 99.850(10)
_cell_angle_gamma  90
_cell_volume 1579.3(4)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 15
_cell_measurement_theta_min 10.1
_cell_measurement_theta_max 11.8
_cell_measurement_temperature 293
_exptl_crystal_description 'plate'
_exptl_crystal_colour 'Pale yellow'
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.2
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.372
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.110
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Syntex P1'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 4059
_diffrn_reflns_av_R_equivalents 0.037
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_standards_number 3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% none
_reflns_number_total 3640
_reflns_number_observed 2393
_reflns_observed_criterion I>2.3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.044
_refine_ls_wR_factor_obs 0.033
_refine_ls_goodness_of_fit_obs 2.661
_refine_ls_number_reflns 2393
_refine_ls_number_parameters 272
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme 'w = \s^-2^'
_refine_ls_shift/esd_max 0.054
_refine_diff_density_max 0.21
_refine_diff_density_min -0.22
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .0954(3) .1940(2) .71110(10)
C2 .0567(3) .1538(2) .62740(10)
C3 -.0223(3) .2077(2) .5553(2)
C4 -.0661(4) .3063(2) .5670(2)
C5 -.0303(4) .3494(2) .6484(2)
C6 .0502(3) .2940(2) .7201(2)
C7 .1843(3) .1363(2) .78800(10)
C8 .1262(4) .1538(2) .8744(2)
N1 .3040(2) .07530(10)
 .77380(10)
N2 .0862(3) .04650(10)
 .61210(10)
O1 .0108(2) -.01460(10)
  .65130(10)
O2 .1785(2) .02510(10)
 .55840(10)
C1' .4916(3) -.0862(2) .74050(10)
C2' .5732(3) -.0313(2) .68260(10)
C3' .5846(3) -.0634(2) .5992(2)
C4' .5137(4) -.1558(2) .5726(2)
C5' .4332(4) -.2127(2) .6278(2)
C6' .4214(4) -.1784(2) .7111(2)
C7' .4739(3) -.0528(2) .83090(10)
C8' .5628(4) -.1164(3) .9047(2)
N1' .3830(2) .0216(2) .84910(10)
N2' .6548(3) .0651(2) .70970(10)
O1' .7262(2) .07480(10)
  .78590(10)
O2' .6496(3) .13100(10)
  .65420(10)
H3 -.051(4) .174(2) .499(2)
H4 -.125(4) .342(2) .517(2)
H5 -.053(4) .416(2) .656(2)
H6 .082(4) .323(2) .780(2)
H81 .011(4) .166(2) .870(2)
H82 .176(4) .102(2) .918(2)
H83 .183(4) .202(2) .905(2)
H3' .648(4) -.022(2) .562(2)
H4' .524(4) -.178(2) .514(2)
H5' .386(4) -.280(2) .609(2)
H6' .365(4) -.217(2) .750(2)
H8'1 .535(4) -.090(2) .962(2)
H8'2 .692(4) -.117(2) .912(2)
H8'3 .515(4) -.179(2) .902(2)