#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000375
loop_
_publ_author_name
'Chiaroni, A.'
'Langlois, N.'
'Riche, C.'
'Snatzke, G.'
_publ_section_title
;Structure of
 (2<i>S</i>,5<i>S</i>)-2-hydroxymethyl-5-methoxy-<i>N</i>-<i>o</i>-nitrobenzoylpyrrolidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2194
_journal_page_last               2196
_journal_paper_doi               10.1107/S0108270192003664
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H16 N2 O5'
_chemical_formula_weight         280.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.307(3)
_cell_length_b                   9.364(3)
_cell_length_c                   7.394(2)
_cell_volume                     690.4(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.79
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             296
_cod_data_source_file            pa0277.cif
_cod_data_source_block           pa0277a
_cod_original_cell_volume        690.5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000375
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .2945(2) .6008(3) .5333(3) .0400(10)
C5 .3624(3) .5465(4) .7179(4) .047(2)
C4 .5039(3) .6062(6) .7457(5) .066(4)
C3 .5267(4) .5913(6) .5496(6) .072(4)
C2 .3904(3) .6223(4) .4155(4) .053(3)
C6 .3614(4) .5256(6) .2453(5) .070(4)
O7 .2489(4) .5678(6) .1031(4) .098(4)
O8 .3733(3) .3975(3) .7175(4) .073(3)
C9 .2571(6) .3241(6) .7175(9) .094(6)
C1' .0933(3) .6764(4) .6305(4) .038(2)
C2' .1017(3) .78380(10) .7633(4) .039(2)
C3' .0104(4) .7951(4) .8719(5) .054(3)
C4' -.0898(3) .6934(5) .8509(5) .060(3)
C5' -.0975(3) .5839(5) .7282(6) .057(3)
C6' -.0075(3) .5755(4) .6176(5) .051(2)
C7' .1771(3) .6703(4) .4908(4) .044(2)
O8' .1283(3) .7221(4) .3360(3) .073(3)
N9' .2089(3) .8895(4) .7925(4) .051(2)
O1O' .2809(3) .8926(4) .6870(5) .089(3)
O11' .2225(4) .9727(6) .9196(7) .118(5)
H5 .311 .575 .822 .051
H4A .509 .717 .789 .069
H4B .576 .544 .847 .069
H3A .559 .484 .528 .076
H3B .601 .667 .530 .076
H2 .385 .728 .356 .056
H6A .344 .419 .289 .075
H6B .448 .525 .188 .075
H7 .209(5) .621(8) .202(9) .100
H9A .276 .211 .717 .098
H9B .180 .352 .594 .098
H9C .225 .352 .841 .098
H3' .017 .881 .971 .057
H4' -.163 .701 .933 .063
H5' -.174 .503 .717 .062
H6' -.016 .489 .519 .054
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C5 1.459(4)
N1 C2 1.487(4)
N1 C7' 1.339(4)
C5 C4 1.526(5)
C5 O8 1.399(5)
C3 C4 1.533(6)
C3 C2 1.528(5)
C2 C6 1.518(5)
C6 O7 1.411(5)
O8 C9 1.381(7)
C1' C2' 1.393(4)
C1' C6' 1.390(5)
C1' C7' 1.506(4)
C2' C3' 1.388(5)
C2' N9' 1.458(4)
C3' C4' 1.384(6)
C4' C5' 1.358(6)
C5' C6' 1.385(5)
C7' O8' 1.228(4)
N9' O1O' 1.206(5)
N9' O11' 1.201(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 13787650