data_2002107
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 177
_journal_page_last 179
_publ_section_title
; ?
;
loop_
_publ_author_name
'Das, A.K.'
'Mazumdar, S.K.'
'Das, N.'
'Talapatra, S.K.'
'Scheiner, P.'
'Schwalbe, C.H.W.'
_chemical_formula_sum 'C10 H12 N2 O4'
_chemical_formula_weight 224.2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,3/2-z
1/2-x,1/2-y,1/2-z
-x,1-y,1-z
x-1/2,-y-1/2,z-1/2
_cell_length_a 14.356(4)
_cell_length_b 4.663(2)
_cell_length_c 15.366(5)
_cell_angle_alpha  90
_cell_angle_beta 95.20(3)
_cell_angle_gamma  90
_cell_volume 1024.4(6)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 8
_cell_measurement_theta_max 17
_cell_measurement_temperature 293
_exptl_crystal_description 'Needle'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.80
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.35
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.454
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.1065
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'CAD-4'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 2425
_diffrn_reflns_av_R_equivalents 0.053
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 18
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 0
_reflns_number_total 1799
_reflns_number_observed 1304
_reflns_observed_criterion F>4\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.055
_refine_ls_wR_factor_obs 0.059
_refine_ls_goodness_of_fit_obs 2.249
_refine_ls_number_reflns 1304
_refine_ls_number_parameters 193
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1/[\s^2^(F)+0.00045F^2^]'
_refine_ls_shift/esd_max 0.17
_refine_diff_density_max 0.236
_refine_diff_density_min -0.232
_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
_atom_site_U_iso_or_equiv
N1 .2404(2) .2668(5) .48360(10)
  .0380(10)
C2 .2011(2) .3500(7) .5585(2) .0480(10)
N3 .2382(2) .2145(5) .63300(10)
  .0410(10)
C4 .3061(2) .0081(6) .6394(2) .0380(10)
C5 .3476(2) -.0582(6) .5595(2) .0350(10)
C6 .3120(2) .0727(6) .4866(2) .0350(10)
O2 .1399(2) .5281(5) .55820(10)
  .0630(10)
O4 .32950(10)
-.1064(5) .71000(10)
   .0530(10)
C7 .4272(2) -.2624(8) .5624(2) .0490(10)
C1' .2057(2) .3982(7) .4000(2) .0430(10)
C2' .1391(2) .2012(7) .3472(2) .0460(10)
C5' .0479(2) .1275(10) .3822(2) .0560(10)
C4' -.0169(3) .0810(10) .3003(2) .0610(10)
O4' .0216(2) .2572(5) .23350(10)
   .0630(10)
C3' .1074(2) .3372(8) .2599(2) .0520(10)
O3' .1516(2) .4922(7) .21710(10)
   .0810(10)
H3 .214(2) .274(7) .685(2) ?
H6 .336(2) .045(5) .426(2) ?
H1C7 .411(2) -.449(7) .589(2) ?
H2C7 .479(2) -.194(7) .600(2) ?
H3C7 .444(3) -.315(8) .502(3) ?
H1'1 .176(2) .591(7) .415(2) ?
H1'2 .261(2) .436(6) .368(2) ?
H2' .172(2) .008(8) .330(2) ?
H5'1 .055(2) -.028(8) .422(2) ?
H5'2 .028(3) .309(9) .413(3) ?
H4'1 -.083(3) .153(10) .306(3) ?
H4'2 -.019(3) -.119(9) .279(2) ?