#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051461.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_7051461
loop_
_publ_author_name
' Banwell, Martin, G. '
' Bray, Andrew M.'
' Willis, Anthony C. '
' Wong, David J. '
_publ_section_title
;
First Syntheses of the Pyrroloketopiperazine Marine Natural Products
(+-)-Longamide, (+-)-Longamide B Methyl Ester and and (+-)-Hanishin.
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              687
_journal_page_last               690
_journal_paper_doi               10.1039/a903330k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C10 H10 Br2 N2 O3 '
_chemical_formula_sum            'C10 H10 Br2 N2 O3'
_chemical_formula_weight         366.01
_chemical_name_common
;
(+-)-longamide B methyl ester
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.47(2)
_cell_angle_beta                 80.99(1)
_cell_angle_gamma                67.69(1)
_cell_formula_units_Z            2
_cell_length_a                   8.168(1)
_cell_length_b                   9.279(2)
_cell_length_c                   9.875(2)
_cell_measurement_temperature    296.2
_cell_volume                     629.9(2)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.930
_cod_original_formula_sum        'C10 H10 Br2 N2 O3 '
_cod_database_code               7051461
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Br(6) -0.19462(8) 0.22883(8) 0.93627(7) 0.0702(2) 1.000 . Uani d ?
Br(7) -0.18583(9) 0.11093(8) 0.62967(7) 0.0752(2) 1.000 . Uani d ?
O(1) 0.3993(5) 0.3800(5) 0.4600(4) 0.059(1) 1.000 . Uani d ?
O(10) 0.2137(5) 0.3214(5) 1.1491(4) 0.077(1) 1.000 . Uani d ?
O(11) 0.4801(5) 0.1322(5) 1.1475(4) 0.061(1) 1.000 . Uani d ?
N(2) 0.3407(5) 0.4637(5) 0.6538(4) 0.050(1) 1.000 . Uani d ?
N(5) 0.0816(5) 0.3225(4) 0.7529(4) 0.043(1) 1.000 . Uani d ?
C(1) 0.3116(6) 0.3914(6) 0.5708(5) 0.045(1) 1.000 . Uani d ?
C(3) 0.2166(6) 0.5053(6) 0.7664(5) 0.049(1) 1.000 . Uani d ?
C(4) 0.1444(6) 0.3642(5) 0.8585(5) 0.043(1) 1.000 . Uani d ?
C(6) -0.0435(6) 0.2512(6) 0.7739(5) 0.047(1) 1.000 . Uani d ?
C(7) -0.0377(6) 0.2093(6) 0.6559(6) 0.051(1) 1.000 . Uani d ?
C(8a) 0.1678(6) 0.3231(5) 0.6217(5) 0.043(1) 1.000 . Uani d ?
C(8) 0.0953(6) 0.2541(6) 0.5592(5) 0.044(1) 1.000 . Uani d ?
C(9) 0.2831(7) 0.2064(6) 0.9615(5) 0.049(1) 1.000 . Uani d ?
C(10) 0.3176(6) 0.2304(6) 1.0947(5) 0.046(1) 1.000 . Uani d ?
C(12) 0.5270(9) 0.1396(9) 1.2801(7) 0.083(2) 1.000 . Uani d ?
H(1) 0.4341 0.4857 0.6400 0.060 1.000 . Uiso c ?
H(2) 0.2754 0.5230 0.8306 0.059 1.000 . Uiso c ?
H(3) 0.1208 0.6059 0.7185 0.059 1.000 . Uiso c ?
H(4) 0.0474 0.4042 0.9164 0.051 1.000 . Uiso c ?
H(5) 0.1288 0.2396 0.4679 0.053 1.000 . Uiso c ?
H(6) 0.2422 0.1141 0.9947 0.059 1.000 . Uiso c ?
H(7) 0.3903 0.1823 0.9078 0.059 1.000 . Uiso c ?
H(8) 0.6451 0.0656 1.3083 0.100 1.000 . Uiso c ?
H(9) 0.4489 0.1062 1.3589 0.100 1.000 . Uiso c ?
H(10) 0.5176 0.2520 1.2597 0.100 1.000 . Uiso c ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(6) C(6) 1.854(5) . . yes
Br(7) C(7) 1.870(5) . . yes
O(1) C(1) 1.232(5) . . yes
O(10) C(10) 1.188(5) . . yes
O(11) C(10) 1.330(6) . . yes
O(11) C(12) 1.456(7) . . yes
N(2) C(1) 1.349(6) . . yes
N(2) C(3) 1.455(6) . . yes
N(2) H(1) 0.84 . . no
N(5) C(4) 1.467(6) . . yes
N(5) C(6) 1.363(6) . . yes
N(5) C(8a) 1.373(6) . . yes
C(1) C(8a) 1.465(6) . . yes
C(3) C(4) 1.523(6) . . yes
C(3) H(2) 0.95 . . no
C(3) H(3) 0.95 . . no
C(4) C(9) 1.525(6) . . yes
C(4) H(4) 0.95 . . no
C(6) C(7) 1.363(7) . . yes
C(7) C(8) 1.397(7) . . yes
C(8a) C(8) 1.368(7) . . yes
C(8) H(5) 0.95 . . no
C(9) C(10) 1.506(7) . . yes
C(9) H(6) 0.95 . . no
C(9) H(7) 0.95 . . no
C(12) H(8) 0.95 . . no
C(12) H(9) 0.95 . . no
C(12) H(10) 0.95 . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4424741
2 PubChem 10666550
