#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002008.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_2002008
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 387
_journal_page_last 388
_publ_section_title
; ?
;
loop_
_publ_author_name
'Boys, D.'
'Manriquez, V.'
'Cassels, B.K.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C10 H11 N1 O3'
_chemical_formula_weight 193.2
_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 7.3870(10)
_cell_length_b 10.719(2)
_cell_length_c 12.325(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume 975.9(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 3.3
_cell_measurement_theta_max 11.0
_cell_measurement_temperature 293
_exptl_crystal_description 'Parallelepiped'
_exptl_crystal_colour 'Yellow'
_exptl_crystal_size_max 0.55
_exptl_crystal_size_mid 0.44
_exptl_crystal_size_min 0.34
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.315
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.092
_exptl_absorpt_correction_type 'Empirical?'
_exptl_absorpt_correction_T_min 0.9543
_exptl_absorpt_correction_T_max 1.000
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Siemens R3m/V'
_diffrn_measurement_method '2\q-\q'
_diffrn_reflns_number 2064
_diffrn_reflns_av_R_equivalents 0.0172
_diffrn_reflns_theta_max 'Please give'
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 14
_diffrn_standards_number 2
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_reflns_number_total 1027
_reflns_number_observed 879
_reflns_observed_criterion F>3\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.039
_refine_ls_wR_factor_obs 0.055
_refine_ls_goodness_of_fit_obs 0.99
_refine_ls_number_reflns ?
_refine_ls_number_parameters 156
_refine_ls_hydrogen_treatment
;
Riding model, C-H 0.96 \%A, free isotropic U; methyl H atoms
located from \DF map, refined isotropically
;
_refine_ls_weighting_scheme '[\s^2^(F)+0.0024F^2^]^-1^'
_refine_ls_shift/esd_max 0.030
_refine_diff_density_max 0.11
_refine_diff_density_min -0.19
_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) .1550(4) .3321(3) 1.2706(2) .0790(10)
O(1) .1926(5) .2342(3) 1.3158(2) .1200(10)
O(2) .1345(5) .4289(3) 1.3207(2) .1130(10)
O(3) .1242(3) .1017(2) .65750(10)
.0780(10)
C(1) .1490(4) .2024(2) .9839(2) .0530(10)
C(2) .1054(4) .0821(3) .9500(2) .0620(10)
C(3) .0960(3) .0509(3) .8412(2) .0640(10)
C(4) .1345(3) .1411(3) .7635(2) .0590(10)
C(5) .1793(3) .2603(2) .7943(2) .0610(10)
C(6) .1863(3) .2902(2) .9041(2) .0580(10)
C(7) .1581(3) .2271(3) 1.1009(2) .0590(10)
C(8) .1383(3) .3352(3) 1.1515(2) .0600(10)
C(9) .0907(5) .4600(3) 1.1072(3) .0770(10)
C(10) .1574(6) .1915(3) .5759(2) .0850(10)
H(2) .0823 .0190 1.0035 ?
H(3) .0631 -.0320 .8195 ?
H(5) .2057 .3226 .7406 ?
H(6) .2190 .3735 .9251 ?
H(7) .1820 .1562 1.1462 ?
H(9A) .025(5)   .449(4)   1.040(3)   .105(12)
H(9B) .187(7)   .503(4)   1.106(5)   .15(2)
H(9C) .014(5)   .509(3)   1.165(3)   .099(10)
H(10A) .142(5)   .142(3)   .508(3)   .107(12)
H(10B) .288(6)   .227(4)   .583(4)   .119(14)
H(10C) .067(5)   .253(3)   .578(3)   .091(11)