#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005301.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_2005301
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             2058
_journal_page_last              2060
_publ_section_title
;
Antihypertensive
2-(1,3-Dioxolan-2-yl)-2-methyl-6-nitro-4-(2-oxo-1-pyrrolidinyl)
-2H-1-benzopyran
;
_chemical_formula_moiety        'C17 H18 N2 O6'
_chemical_formula_sum          'C17 H18 N2 O6'
_chemical_formula_weight        346.33
_symmetry_cell_setting          orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
        'x,y,z'
        '-x+1/2,-y,z+1/2'
        'x+1/2,-y+1/2,-z'
        '-x,y+1/2,-z+1/2'
_symmetry_space_group_name_H-M  'P 21 21 21'
_cell_length_a                  10.563(2)
_cell_length_b                  16.902(2)
_cell_length_c                  9.297(2)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    1659.8(5)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.386
_exptl_crystal_density_meas     1.345(8)
_cell_measurement_temperature   295
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1      1       .6427(2)
                        .1190(1)
                                .0148(2)
                                        .0574(5)
C2      1       .5966(2)
                        .0750(2)
                                -0.1090(3)
                                        .0578(6)
C3      1       .4550(2)
                        .0806(2)
                                -0.1239(3)
                                        .0517(6)
C4      1       .3815(2)
                        .1012(1)
                                -.0166(2)
                                        .0462(5)
C5      1       .3645(2)
                        .1445(1)
                                .2419(3)
                                        .0496(6)
C6      1       .4240(2)
                        .1677(1)
                                .3658(3)
                                        .0520(6)
C7      1       .5551(3)
                        .1709(1)
                                .3767(3)
                                        .0553(6)
C8      1       .6265(2)
                        .1521(2)
                                .2578(3)
                                        .0546(6)
C9      1       .5681(2)
                        .1298(1)
                                .1314(3)
                                        .0477(5)
C10     1       .4348(2)
                        .1246(1)
                                .1215(3)
                                        .0459(5)
C11     1       .6653(3)
                        .1097(3)
                                -0.2382(4)
                                        .083(1)
C12     1       .6380(2)
                        -.0112(2)
                                -.0824(4)
                                        .0685(8)
O13     1       .5966(2)
                        -.0608(1)
                                -0.1941(3)
                                        .0812(7)
C14     1       .4899(4)
                        -0.1047(2)
                                -0.1385(4)
                                        .0856(9)
C15     1       .5046(5)
                        -0.1025(2)
                                .0195(5)
                                        .095(1)
O16     1       .5887(2)
                        -.0390(1)
                                .0477(2)
                                        .0776(6)
N17     1       .2464(2)
                        .1044(1)
                                -.0324(2)
                                        .0487(5)
C18     1       .1694(2)
                        .0433(2)
                                .0011(3)
                                        .0576(6)
O19     1       .2018(2)
                        -.0171(1)
                                .0593(3)
                                        .0885(8)
C20     1       .0373(3)
                        .0654(2)
                                -.0486(4)
                                        .0749(9)
C21     1       .0441(3)
                        .1535(2)
                                -.0763(5)
                                        .081(1)
C22     1       .1835(3)
                        .1697(2)
                                -0.1057(5)
                                        .0738(9)
N23     1       .3493(2)
                        .1920(1)
                                .4888(3)
                                        .0620(6)
O24     1       .2352(2)
                        .1996(2)
                                .4717(3)
                                        .0856(7)
O25     1       .4021(3)
                        .2050(1)
                                .6034(2)
                                        .0825(7)
H3      1       .424(3) .065(2) -0.213(4)
                                        .068(8)
H5      1       .280(4) .141(2) .241(3) .07(1)
H7      1       .595(3) .186(2) .466(3) .061(8)
H8      1       .715(3) .155(2) .251(3) .073(9)
H111    1       .641(4) .174(3) -0.261(4)
                                        .10(1)
H112    1       .743(5) .107(3) -0.222(5)
                                        .11(2)
H113    1       .631(4) .079(2) -0.328(4)
                                        .09(1)
H12     1       .730(4) -.011(2)
                                -.079(4)
                                        .10(1)
H141    1       .496(4) -0.157(3)
                                -0.174(4)
                                        .09(1)
H142    1       .395(4) -.071(3)
                                -0.165(5)
                                        .11(1)
H151    1       .550(5) -0.148(3)
                                .073(5) .13(2)
H152    1       .424(6) -.089(4)
                                .074(6) .16(2)
H201    1       .035(4) .037(3) -0.139(5)
                                        .11(2)
H202    1       -.027(4)
                        .054(3) .035(5) .11(1)
H211    1       .025(4) .185(3) .020(5) .10(1)
H212    1       -.003(4)
                        .172(2) -0.158(4)
                                        .09(1)
H221    1       .223(3) .225(2) -.080(4)
                                        .09(1)
H222    1       .198(5) .164(3) -0.200(5)
                                        .12(2)