data_2001832
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 833
_journal_page_last 834
loop_
_publ_author_name
'Kageyama, Y.'
'Iwamoto, T.'
'Haisa, M.'
'Kashino, S.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C9 H7 N O4'
_chemical_formula_weight 193.16
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_symmetry_space_group_name_Hall '-P 2yab'
_cell_length_a 27.729(5)
_cell_length_b 5.0311(7)
_cell_length_c 6.1050(10)
_cell_angle_alpha  90
_cell_angle_beta 99.57(2)
_cell_angle_gamma  90
_cell_volume 839.9(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 18
_cell_measurement_theta_min 8
_cell_measurement_theta_max 18
_cell_measurement_temperature 295
_exptl_crystal_description 'Prismatic'
_exptl_crystal_colour 'Colorless'
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.28
_exptl_crystal_size_min 0.15
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.527
_exptl_crystal_density_meas 1.50
_exptl_absorpt_coefficient_mu 1.06
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_measurement_device 'Rigaku AFC-5'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 1548
_diffrn_reflns_av_R_equivalents '0.011 for 138 hk0 refs'
_diffrn_reflns_theta_max 62.5
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_h_max 30
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 6
_diffrn_standards_number 3
_diffrn_standards_interval_count 57
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 1
_reflns_number_total 1329
_reflns_number_observed 1284
_reflns_observed_criterion F~o~>1\s(F~o~)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.045
_refine_ls_wR_factor_obs 0.055
_refine_ls_goodness_of_fit_obs 2.91
_refine_ls_number_reflns 1284
_refine_ls_number_parameters 156
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1/[\s(F~o~)^2^-0.4488|F~o~|+0.0228|F~o~|^2^]'
_refine_ls_shift/esd_max 0.23
_refine_diff_density_max 0.2
_refine_diff_density_min -0.3
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .50023(4) 1.3330(2) .2491(2)
O(2) .45399(4) 1.2762(2) -.0802(2)
O(3) .30860(4) -.0074(2) .6531(2)
O(4) .26096(4) -.0400(2) .3379(2)
N(1) .29527(4) .0591(2) .4595(2)
C(1) .32246(5) .2730(3) .3712(2)
C(2) .36232(5) .3803(3) .5065(2)
C(3) .38838(5) .5765(3) .4236(2)
C(4) .37501(5) .6666(3) .2051(2)
C(5) .33429(5) .5554(3) .0745(2)
C(6) .30776(5) .3572(3) .1563(2)
C(7) .40240(5) .8759(3) .1126(2)
C(8) .44095(5) 1.0036(3) .2189(2)
C(9) .46586(5) 1.2160(3) .1198(2)
H(1) .3721(6) .320(3) .660(3)
H(2) .4163(6) .641(3) .530(3)
H(3) .3246(5) .616(3) -.081(2)
H(4) .2810(6) .277(3) .067(3)
H(5) .3896(5) .921(3) -.034(2)
H(6) .4542(6) .971(3) .375(3)
H(7) .5170(10)
 1.493(5) .191(4)