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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001867.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_2001867
loop_
_publ_author_name
Rajnikant
'Goswami, K. N.'
'Yadava, V. S.'
'Padmanabhan, V. M.'
'Banerjee, S. K.'
_publ_section_title
;
 Structure of (--)-β-hydrastine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               506
_journal_paper_doi               10.1107/S0108270192006620
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H21 N O6'
_chemical_formula_weight         383
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 43'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.542(2)
_cell_length_b                   7.542(2)
_cell_length_c                   33.266(2)
_cell_volume                     1892.2(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    0.733
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      1.334
_exptl_crystal_F_000             808
_cod_data_source_file            hh0508.cif
_cod_data_source_block           hh0508_structure_1_of_1
_cod_original_cell_volume        1892
_cod_database_code               2001867
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .5493(13) -.6042(13) -.1569(3) .087(11)
O(2) .6059(9) -.4275(9) -.1617(2) .097(8)
C(3) .5867(11) -.3535(11) -.1245(3) .072(9)
C(4) .5189(9) -.4760(10) -.0980(3) .062(7)
O(5) .4881(9) -.6332(7) -.1179(2) .088(7)
C(6) .4873(9) -.4421(9) -.0586(3) .059(7)
C(7) .5339(8) -.2689(8) -.0451(2) .055(6)
C(8) .6037(9) -.1452(9) -.0716(3) .062(7)
C(9) .6350(11) -.1893(10) -.1117(3) .075(9)
C(10) .6516(11) .0329(10) -.0554(3) .081(10)
C(11) .7118(12) .0134(12) -.0144(4) .102(12)
N(12) .5733(7) -.0605(8) .0132(2) .066(6)
C(13) .4869(8) -.2195(9) -.0025(2) .054(6)
C(14) .6516(13) -.0883(13) .0526(3) .102(12)
C(15) .2864(8) -.1986(8) .0010(2) .052(6)
O(16) .2426(6) -.1599(5) .0423 .057(4)
C(17) .1901(9) .0130(8) .0472(3) .056(7)
O(18) .1633(8) .0727(7) .0795(2) .072(6)
C(19) .1740(8) .0910(8) .0069(2) .047(6)
C(20) .2139(7) -.0399(8) -.0216(2) .048(6)
C(21) .1917(8) -.0089(9) -.0619(2) .053(6)
C(22) .1305(8) .1570(9) -.0746(2) .057(7)
C(23) .0985(8) .2891(8) -.0459(2) .054(6)
O(24) .0469(7) .4573(6) -.0559(2) .068(5)
C(25) .0255(12) .4995(11) -.0975(3) .082(10)
C(26) .1183(8) .2588(8) -.0054(2) .051(6)
O(27) .1018(7) .3893(6) .0225(2) .064(5)
C(28) -.0662(12) .4653(13) .0286(3) .100(12)
H(1) .4563 -.7070 -.1670 ?
H(1)b .6674 -.7059 -.1591 ?
H(6) .4422 -.5382 -.0380 ?
H(9) .6981 -.0900 -.1306 ?
H(101) .5647 .1330 -.0516 ?
H(102) .7799 .0934 -.0731 ?
H(111) .8515 -.0553 -.0151 ?
H(112) .7382 .1323 -.0018 ?
H(13) .4931 -.3249 .0165 ?
H(141) .5615 -.1664 .0726 ?
H(142) .7075 .0541 .0612 ?
H(143) .7774 -.0614 .0533 ?
H(15) .2202 -.3315 -.0033 ?
H(21) .2092 -.1069 -.0867 ?
H(22) .1256 .1841 -.1051 ?
H(251) -.0649 .4058 -.1054 ?
H(252) -.0246 .6159 -.1017 ?
H(253) .1750 .4874 -.1124 ?
H(281) -.0707 .5658 .0495 ?
H(282) -.1496 .4891 .0009 ?
H(283) -.1164 .3576 .0461 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(5) C(1) O(2) 110.9(8)
C(4) C(3) O(2) 110.2(7)
C(9) C(3) C(4) 120.8(8)
C(6) C(4) C(3) 123.9(7)
C(4) O(5) C(1) 104.8(6)
C(8) C(7) C(6) 120.8(7)
C(9) C(8) C(7) 120.7(7)
C(9) C(8) C(10) 121.2(7)
C(8) C(10) C(11) 108.9(7)
C(11) N(12) C(13) 113.6(7)
C(13) C(7) C(6) 117.6(6)
C(3) O(2) C(1) 104.5(7)
C(9) C(3) O(2) 128.9(8)
O(5) C(4) C(3) 109.5(7)
C(6) C(4) O(5) 126.7(7)
C(7) C(6) C(4) 115.7(7)
C(8) C(7) C(13) 121.3(6)
C(7) C(8) C(10) 118.0(8)
C(8) C(9) C(3) 118.1(8)
C(10) C(11) N(12) 113.3(8)
C(11) N(12) C(14) 108.8(7)
C(13) N(12) C(14) 112.5(6)
N(12) C(13) C(15) 109.4(5)
C(15) C(20) C(21) 132.6(6)
O(16) C(15) C(20) 103.3(5)
C(15) O(16) C(17) 111.9(5)
O(16) C(17) C(19) 107.1(6)
C(17) C(19) C(20) 108.6(5)
C(20) C(19) C(26) 120.4(7)
C(19) C(20) C(21) 121.0(6)
C(21) C(22) C(23) 119.2(7)
C(22) C(23) C(26) 122.0(6)
C(23) O(24) C(25) 118.2(6)
C(19) C(26) O(27) 119.0(7)
C(26) O(27) C(28) 118.5(6)
N(12) C(13) C(7) 115.6(6)
C(15) C(13) C(7) 109.2(6)
O(16) C(15) C(13) 108.6(6)
C(13) C(15) C(20) 113.7(5)
O(16) C(17) O(18) 121.4(7)
C(19) C(17) O(18) 131.5(6)
C(17) C(19) C(26) 130.9(6)
C(15) C(20) C(19) 107.3(6)
C(20) C(21) C(22) 119.1(6)
C(22) C(23) O(24) 123.0(7)
O(24) C(23) C(26) 115.0(6)
C(19) C(26) C(23) 118.1(6)
C(23) C(26) O(27) 122.6(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(2) 1.408(12)
O(2) C(3) 1.366(11)
C(3) C(9) 1.360(12)
C(4) C(6) 1.358(12)
C(7) C(8) 1.387(10)
C(7) C(13) 1.510(11)
C(10) C(11) 1.448(17)
N(12) C(13) 1.461(9)
C(13) C(15) 1.525(9)
C(15) C(20) 1.516(9)
C(17) O(18) 1.180(10)
C(19) C(20) 1.402(9)
C(20) C(21) 1.371(10)
C(22) C(23) 1.400(10)
C(23) C(26) 1.375(11)
C(26) O(27) 1.358(9)
C(1) O(5) 1.392(12)
C(4) C(3) 1.375(11)
C(4) O(5) 1.377(10)
C(7) C(6) 1.424(9)
C(8) C(9) 1.396(13)
C(8) C(10) 1.491(11)
C(11) N(12) 1.496(13)
N(12) C(14) 1.455(13)
C(15) O(16) 1.442(7)
O(16) C(17) 1.373(8)
C(17) C(19) 1.471(11)
C(19) C(26) 1.394(9)
C(21) C(22) 1.399(10)
C(23) O(24) 1.367(8)
O(24) C(25) 1.432(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 197835
