#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003496.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_2003496
_publ_section_title
;
tert-Butyl
2-[(Hydroxy)(5-hydroxy-1,3-benzodioxol-6-yl)methyl]pyrrolidine-1-carboxylate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              993
_journal_page_last               995
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
;
_chemical_formula_sum            'C17 H23 N O6'
_chemical_formula_weight         337.4
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   9.791(2)
_cell_length_b                   18.974(3)
_cell_length_c                   10.358(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      37.6
_cell_measurement_theta_min      11.1
_cell_measurement_wavelength     1.5418
_cell_volume                     1706.7(6)
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3209
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        9
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ' empirical (DIFABS; Gluzinski, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     ?
_refine_ls_goodness_of_fit_obs   ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     309
_refine_ls_number_reflns         1202
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.43
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 3.4864/[\s^2^(F~o~) + 0.01159F^2^]'
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1202
_reflns_number_total             ?
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2003496
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0932(40) 0.0022(25) 0.0496(30) 0.0657(26) 0.0247(25) 0.0785(34)
O2 0.0925(39) -0.0008(22) 0.0314(28) 0.0773(29) 0.0162(26) 0.0487(29)
O3 0.0705(33) 0.0093(21) 0.0357(26) 0.0650(26) 0.0132(23) 0.0522(30)
O4 0.0427(30) -0.0077(24) 0.0157(28) 0.0598(25) 0.0110(23) 0.0788(36)
O5 0.0508(32) -0.0345(26) 0.0171(29) 0.0770(31) 0.0068(24) 0.0877(38)
O6 0.0580(31) -0.0183(22) 0.0232(25) 0.0630(26) 0.0051(21) 0.0711(32)
N1 0.0505(33) -0.0039(22) 0.0235(28) 0.0497(24) 0.0054(26) 0.0511(32)
C1 0.0396(37) -0.0007(25) 0.0131(31) 0.0456(28) 0.0000(26) 0.0467(40)
C2 0.0438(38) 0.0067(28) 0.0237(32) 0.0450(29) 0.0002(28) 0.0581(42)
C3 0.0680(54) 0.0143(32) 0.0197(38) 0.0441(37) 0.0198(37) 0.0514(48)
C4 0.0523(42) -0.0083(29) 0.0253(34) 0.0439(30) -0.0023(30) 0.0621(45)
C5 0.1174(98) -0.0022(53) 0.0343(65) 0.0881(66) 0.0256(69) 0.0583(63)
C6 0.0562(42) -0.0068(30) 0.0252(34) 0.0604(34) 0.0040(32) 0.0461(39)
C7 0.0586(45) 0.0057(31) 0.0233(33) 0.0528(33) 0.0076(32) 0.0501(42)
C8 0.0623(51) 0.0033(30) 0.0341(42) 0.0493(33) 0.0069(30) 0.0618(46)
C9 0.0490(41) -0.0050(28) 0.0256(36) 0.0528(32) 0.0003(30) 0.0589(44)
C10 0.0425(45) -0.0035(38) 0.0262(40) 0.0663(42) 0.0016(32) 0.0719(51)
C11 0.0546(55) -0.0206(48) 0.0216(55) 0.0756(47) -0.0085(46) 0.1016(76)
C12 0.0486(45) -0.0141(37) 0.0087(41) 0.0639(44) 0.0057(35) 0.0753(58)
C13 0.0575(49) -0.0149(30) 0.0246(38) 0.0485(32) -0.0080(32) 0.0559(42)
C14 0.0691(45) -0.0061(32) 0.0366(38) 0.0587(35) 0.0055(34) 0.0615(43)
C15 0.0898(70) -0.0062(56) 0.0596(60) 0.0700(51) -0.0063(54) 0.0964(71)
C16 0.0868(68) 0.0237(47) 0.0594(59) 0.0812(51) 0.0338(49) 0.1012(71)
C17 0.0703(60) -0.0219(45) 0.0356(53) 0.0713(46) -0.0034(46) 0.0905(65)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 0.1553(6) 0.6154(2) -0.0713(5) 0.0752(26)
O2 0.0343(6) 0.7020(2) -0.2407(4) 0.0733(26)
O3 0.0706(5) 0.7380(2) 0.2988(5) 0.0597(21)
O4 -0.2317(5) 0.8573(2) -0.0124(6) 0.0653(25)
O5 -0.2648(5) 0.9829(2) 0.0648(6) 0.0777(26)
O6 -0.1237(5) 1.0570(2) 0.2521(5) 0.0666(25)
N1 -0.0038(6) 0.9709(2) 0.2030(5) 0.0504(24)
C1 -0.0143(7) 0.7826(3) 0.0621(7) 0.0466(27)
C2 0.0589(7) 0.7302(3) 0.1614(7) 0.0489(29)
C3 0.1169(8) 0.6716(4) 0.1266(8) 0.0576(38)
C4 0.1081(7) 0.6680(3) -0.0086(7) 0.0532(29)
C5 0.1386(15) 0.6444(6) -0.2036(11) 0.0904(59)
C6 0.0344(7) 0.7196(3) -0.1098(7) 0.0536(30)
C7 -0.0265(8) 0.7775(3) -0.0793(7) 0.0545(31)
C8 -0.0815(8) 0.8473(3) 0.1000(8) 0.0557(36)
C9 0.0216(7) 0.9113(3) 0.1257(7) 0.0533(32)
C10 0.1917(8) 0.8966(4) 0.2212(9) 0.0603(36)
C11 0.2643(11) 0.9672(5) 0.2892(12) 0.0829(50)
C12 0.1389(8) 0.9998(4) 0.3168(8) 0.0704(38)
C13 -0.1425(9) 1.0014(3) 0.1635(8) 0.0546(32)
C14 -0.2565(8) 1.0996(3) 0.2370(7) 0.0606(33)
C15 -0.3733(13) 1.0563(5) 0.2552(12) 0.0789(53)
C16 -0.3260(11) 1.1365(5) 0.0905(10) 0.0835(47)
C17 -0.1801(11) 1.1508(4) 0.3641(10) 0.0780(43)
H1O3 0.1494(107) 0.7040(44) 0.3714(97) 0.127(32)
H1O4 -0.2890(100) 0.8929(44) -0.0512(88) 0.109(31)
H3 0.1660(62) 0.6313(24) 0.1995(58) 0.013(16)
H5A 0.0944(110) 0.6057(44) -0.2868(96) 0.094(39)
H5B 0.2334(82) 0.6696(33) -0.1598(73) 0.059(23)
H7 -0.0694(67) 0.8189(28) -0.1313(62) 0.052(16)
H8 -0.0711(68) 0.8412(29) 0.2046(70) 0.063(18)
H9 0.0024(89) 0.9300(38) 0.0161(87) 0.107(25)
H10A 0.2276(78) 0.8729(33) 0.1550(73) 0.088(22)
H10B 0.2063(75) 0.8628(33) 0.2932(69) 0.070(21)
H11A 0.3624(105) 0.9604(49) 0.3828(106) 0.113(38)
H11B 0.2862(120) 0.9967(48) 0.2197(124) 0.165(41)
H12A 0.1751(102) 0.9807(44) 0.4365(109) 0.133(32)
H12B 0.1401(92) 1.0498(42) 0.3197(80) 0.091(25)
H15A -0.4217(62) 1.0297(28) 0.1825(61) 0.028(16)
H15B -0.4457(89) 1.0897(41) 0.2621(81) 0.098(27)
H15C -0.3132(85) 1.0179(38) 0.3256(79) 0.078(22)
H16A -0.3621(89) 1.0995(42) -0.0084(90) 0.117(26)
H16B -0.4029(82) 1.1615(35) 0.0740(74) 0.064(23)
H16C -0.2631(158) 1.1726(63) 0.0422(134) 0.228(53)
H17A -0.1293(103) 1.1243(45) 0.4632(100) 0.138(31)
H17B -0.2805(143) 1.1820(59) 0.3170(126) 0.171(48)
H17C -0.1072(82) 1.1784(32) 0.3407(75) 0.073(22)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
O Oxygen 'IntTabIV Tab.2.2A 2.3.1' 0.047 0.032
N Nitrogen 'IntTabIV Tab.2.2A 2.3.1' 0.029 0.018
C Carbon 'IntTabIV Tab.2.2A 2.3.1' 0.017 0.009
H Hydrogen 'IntTabIV Tab.2.2C      ' 0.000 0.000