#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002010.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_2002010
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 391
_journal_page_last 392
_publ_section_title
; ?
;
loop_
_publ_author_name
'Koh, L.L.'
'Lee, C.-K.'
'Sim, K.Y.'
'Zhu, J.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C8 H15 N1 O3'
_chemical_formula_weight 173.2
_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 6.841(8)
_cell_length_b 7.219(6)
_cell_length_c 18.51(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 914.3(17)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 12
_cell_measurement_theta_min 3.5
_cell_measurement_theta_max 10.5
_cell_measurement_temperature 298
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.45
_exptl_crystal_size_min 0.25
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.258
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.096
_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 'Siemens R3m/V'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 875
_diffrn_reflns_av_R_equivalents n/a
_diffrn_reflns_theta_max 24
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 21
_diffrn_standards_number 2
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 2
_reflns_number_total 857
_reflns_number_observed 731
_reflns_observed_criterion I>2.5\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.040
_refine_ls_wR_factor_obs 0.050
_refine_ls_goodness_of_fit_obs 1.74
_refine_ls_number_reflns 731
_refine_ls_number_parameters 110
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme '1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_shift/esd_max 0.009
_refine_diff_density_max 0.14
_refine_diff_density_min -0.16
_refine_ls_extinction_method 'F*=F[1+0.002\cF^2^/sin(2\q)]^-0.25^'
_refine_ls_extinction_coef '\c=0.0042'
_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
C(1) .8350(6) .1943(6) .3107(2) .0600(10)
C(2) .7567(6) .3837(6) .2859(3) .072(2)
C(3) .5552(5) .4018(5) .3214(2) .0530(10)
C(5) .3778(5) .2205(5) .4135(2) .0380(10)
C(6) .4096(4) .0911(4) .4766(2) .0360(10)
C(7) .5292(5) -.0777(4) .4543(2) .0380(10)
C(8) .7134(5) -.0262(4) .4128(2) .0380(10)
C(8a) .6664(5) .1087(5) .3526(2) .0410(10)
N(1) .5664(3) .2731(3) .3827(2) .0370(10)
O(6) .2242(3) .0274(3) .50330(10)
.0440(10)
O(7) .5742(3) -.1803(3) .51810(10)
 .0500(10)
O(8) .8005(4) -.1854(3) .38060(10)
 .0530(10)
H(1A) .8703 .1184 .2702 .080
H(1B) .9473 .2099 .3412 .080
H(2A) .7445 .3866 .2343 .080
H(2B) .8423 .4820 .3007 .080
H(3A) .4524 .3688 .2885 .070
H(3B) .5346 .5264 .3378 .070
H(5A) .3104 .3296 .4296 .050
H(5B) .2989 .1613 .3773 .050
H(6A) .4772 .1553 .5145 .050
H(7A) .4496 -.1536 .4235 .050
H(8A) .8051 .0296 .4455 .050
H(8aa) .5805 .0487 .3189 .050
H(O6) .1930 .0889 .5433 .050
H(O7) .6142 -.2938 .5065 .060
H(O8) .8705 -.2444 .4139 .070