data_2002014
_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 'C14 H10 N4 O4'
_chemical_formula_weight 298.3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_cell_length_a 11.905(3)
_cell_length_b 6.2740(10)
_cell_length_c 9.1760(10)
_cell_angle_alpha  90
_cell_angle_beta 94.970(10)
_cell_angle_gamma  90
_cell_volume 682.8(2)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 15
_cell_measurement_theta_min 10.1
_cell_measurement_theta_max 12.0
_cell_measurement_temperature 293
_exptl_crystal_description 'prism'
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.37
_exptl_crystal_size_min 0.38
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.451
_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 P-1'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 2248
_diffrn_reflns_av_R_equivalents 0.029
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% none
_reflns_number_total 2006
_reflns_number_observed 1102
_reflns_observed_criterion I>2.3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.051
_refine_ls_wR_factor_obs 0.038
_refine_ls_goodness_of_fit_obs 2.575
_refine_ls_number_reflns 1102
_refine_ls_number_parameters 119
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme 'w = \s^-2^'
_refine_ls_shift/esd_max 0.039
_refine_diff_density_max 0.26
_refine_diff_density_min -0.24
_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 .5021(2) -.1274(4) .2996(3)
C2 .5671(2) .0529(4) .2755(3)
C3 .5314(2) .2154(5) .1811(3)
C4 .4289(3) .2024(5) .1103(3)
C5 .3570(3) .0285(6) .1318(3)
C6 .3950(2) -.1358(5) .2238(3)
C7 .5420(2) -.3078(4) .3925(3)
N1 .4725(2) -.4136(3) .4612(2)
N2 .6788(2) .0796(4) .3562(2)
O1 .7004(2) -.0174(3) .4705(2)
O2 .7453(2) .2019(3) .3055(2)
H3 .582(2) .335(4) .163(3)
H4 .402(3) .316(5) .052(3)
H5 .285(2) .023(4) .087(3)
H6 .347(2) -.267(5) .239(3)
H7 .622(2) -.352(3) .399(2)