#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001828
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 824
_journal_page_last 825
_publ_section_title
; ?
;
loop_
_publ_author_name
'Coquerel, G.'
'Petit, M.N.'
'Robert, F.'
_chemical_formula_moiety ' '
_chemical_formula_sum 'C11 H12 N2 O2'
_chemical_formula_weight 204.23
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_cell_length_a 6.230
_cell_length_b 10.701
_cell_length_c 15.550
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1036(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 14
_cell_measurement_theta_max 18
_cell_measurement_temperature 293.0(10)
_exptl_crystal_description 'acicular along a'
_exptl_crystal_colour 'colourless'
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.08
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.31
_exptl_crystal_density_meas 1.29
_exptl_absorpt_coefficient_mu 0.086
_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 'Enraf-Nonius CAD-4'
_diffrn_measurement_method \q-2\q
_diffrn_reflns_number 1089
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 18
_diffrn_standards_number 2
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% none
_reflns_number_total 1089
_reflns_number_observed 542
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.037
_refine_ls_wR_factor_obs 0.039
_refine_ls_goodness_of_fit_obs 2.36
_refine_ls_number_reflns 542
_refine_ls_number_parameters 137
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme unit
_refine_ls_shift/esd_max 0.05
_refine_diff_density_max 0.14
_refine_diff_density_min -0.12
_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
N(1) .8175(8) .6788(8) .1877(3) .0387
C(2) .7420(10)
 .7092(7) .1094(4) .0402
O(2) .8468(8) .7307(5) .0451(3) .0585
N(3) .5227(9) .7143(5) .1162(3) .0381
C(4) .4520(10)
 .6812(7) .1949(4) .0337
O(4) .2674(6) .6731(6) .2190(3) .0417
C(5) .6480(10)
 .6604(6) .2509(3) .0303
C(6) .6590(10)
 .7537(5) .3244(3) .0278
C(7) .8280(10)
 .8328(7) .3361(4) .0441
C(8) .8290(10)
 .9152(7) .4046(4) .0549
C(9) .6580(10)
 .9223(7) .4596(4) .0537
C(10) .4910(10)
  .8427(8) .4483(4) .0564
C(11) .4880(10)
  .7590(7) .3818(4) .0438
C(12) .6470(10)
  .5234(6) .2840(4) .0413
C(13) .8430(10)
  .4913(6) .3386(4) .0490
H(1) .9051 .6710 .1958 .0630
H(3) .4231 .7263 .0726 .0630
H(7) .9613 .8230 .2980 .0630
H(8) .9352 .9479 .4167 .0630
H(9) .6694 .9775 .5061 .0630
H(10) .3506 .8426 .4895 .0630
H(11) .3125 .7123 .3738 .0630
H(121) .6698 .4649 .2260 .0630
H(122) .5013 .5103 .3152 .0630
H(131) .8112 .5429 .3863 .0630
H(132) .8358 .3924 .3566 .0630
H(133) .9690 .5094 .3083 .0630