#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000399.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_2000399
loop_
_publ_author_name
'Jones, P. G.'
_publ_section_title
;
 [4-(1-Hydroxyethyl)-5-phenanthryl]methyl acetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2244
_journal_page_last               2245
_journal_paper_doi               10.1107/S0108270192003615
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H18 O3'
_chemical_formula_weight         294.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.473(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7157(10)
_cell_length_b                   27.019(3)
_cell_length_c                   7.6219(10)
_cell_volume                     1515.6(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             624
_cod_data_source_file            ha0105.cif
_cod_data_source_block           ha0105a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1515.6(7)
_cod_original_sg_symbol_H-M      'P 2 1/c'
_cod_database_code               2000399
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .0417(3) .65150(10) .0966(3) .0620(10)
C(2) .0292(3) .61700(10) -.0364(3) .0650(10)
C(3) .1851(3) .60120(10) -.0736(3) .0530(10)
C(4) .3569(3) .61650(10) .0304(3) .0400(10)
C(4A) .3739(3) .64710(10) .1859(3) .0390(10)
C(4B) .5459(3) .66110(10) .3221(3) .0420(10)
C(5) .7036(3) .63100(10) .3749(3) .0440(10)
C(6) .8639(3) .65070(10) .4878(3) .0610(10)
C(7) .8713(5) .69770(10) .5606(3) .0760(10)
C(8) .7160(5) .72450(10) .5327(3) .0700(10)
C(8A) .5505(4) .70640(10) .4188(3) .0540(10)
C(9) .3833(5) .73020(10) .4155(3) .0640(10)
C(10) .2237(4) .70980(10) .3262(3) .0640(10)
C(10A) .2113(3) .66850(10) .2058(3) .0490(10)
C(41) .5126(3) .60580(10) -.0483(3) .0450(10)
C(42) .4837(4) .63250(10) -.2295(3) .0620(10)
O(4) .5433(3) .55440(10) -.0656(3) .0690(10)
C(51) .6999(3) .57620(10) .3405(3) .0500(10)
O(52) .7549(2) .55380(10) .5227(2) .0610(10)
C(52) .7716(3) .50570(10) .5319(3) .0590(10)
O(53) .7482(4) .48080(10) .3967(3) .1240(10)
C(53) .8262(4) .48630(10) .7224(3) .0740(10)
H(1) -.0670 .6645 .1157 ?
H(2) -.0870 .6036 -.1040 ?
H(3) .1741 .5790 -.1746 ?
H(6) .9727 .6311 .5164 ?
H(7) .9858 .7115 .6307 ?
H(8) .7201 .7561 .5916 ?
H(9) .3863 .7612 .4782 ?
H(10) .1145 .7231 .3432 ?
H(41) .6209 .6183 .0389 ?
H(421) .4761 .6671 -.2052 ?
H(422) .3735 .6220 -.3191 ?
H(423) .5847 .6267 -.2760 ?
H(04) .456(4) .5447(11) -.152(4) ?
H(511) .7833 .5676 .2741 ?
H(512) .5797 .5657 .2723 ?
H(531) .8225 .4508 .7178 ?
H(532) .7477 .4981 .7900 ?
H(533) .9484 .4970 .7820 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(10A) C(1) C(2) 120.8(2)
C(4) C(3) C(2) 122.1(2)
C(41) C(4) C(3) 116.7(2)
C(4B) C(4A) C(4) 125.4(2)
C(10A) C(4A) C(4B) 117.2(2)
C(8A) C(4B) C(4A) 117.7(2)
C(6) C(5) C(4B) 119.2(2)
C(51) C(5) C(6) 117.0(2)
C(8) C(7) C(6) 119.9(3)
C(8) C(8A) C(4B) 119.9(3)
C(9) C(8A) C(8) 120.1(3)
C(10A) C(10) C(9) 121.6(3)
C(10) C(10A) C(1) 120.5(2)
C(42) C(41) C(4) 110.6(2)
O(4) C(41) C(42) 111.3(2)
C(52) O(52) C(51) 117.5(2)
C(53) C(52) O(52) 113.6(2)
C(3) C(2) C(1) 119.5(2)
C(4A) C(4) C(3) 119.0(2)
C(41) C(4) C(4A) 123.6(2)
C(10A) C(4A) C(4) 117.4(2)
C(5) C(4B) C(4A) 124.8(2)
C(8A) C(4B) C(5) 117.4(2)
C(51) C(5) C(4B) 123.1(2)
C(7) C(6) C(5) 121.6(3)
C(8A) C(8) C(7) 120.5(3)
C(9) C(8A) C(4B) 119.6(2)
C(10) C(9) C(8A) 120.7(2)
C(4A) C(10A) C(1) 119.9(2)
C(10) C(10A) C(4A) 119.5(2)
O(4) C(41) C(4) 113.3(2)
O(52) C(51) C(5) 105.1(2)
O(53) C(52) O(52) 121.8(2)
C(53) C(52) O(53) 124.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.360(4)
C(2) C(3) 1.383(3)
C(4) C(4A) 1.418(3)
C(4A) C(4B) 1.467(3)
C(4B) C(5) 1.417(3)
C(5) C(6) 1.383(3)
C(6) C(7) 1.381(4)
C(8) C(8A) 1.399(4)
C(9) C(10) 1.335(4)
C(41) C(42) 1.514(3)
C(51) O(52) 1.457(2)
C(52) O(53) 1.199(3)
C(1) C(10A) 1.400(3)
C(3) C(4) 1.387(3)
C(4) C(41) 1.523(3)
C(4A) C(10A) 1.430(3)
C(4B) C(8A) 1.425(3)
C(5) C(51) 1.502(3)
C(7) C(8) 1.361(4)
C(8A) C(9) 1.435(4)
C(10) C(10A) 1.430(3)
C(41) O(4) 1.422(3)
O(52) C(52) 1.304(3)
C(52) C(53) 1.481(3)
