#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/10/2101032.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_2101032
loop_
_publ_author_name
'Desiraju, G. R.'
'Kashino, S.'
'Coombs, M. M.'
'Glusker, J. P.'
_publ_section_title
;
 C--H···O packing motifs in some
 cyclopenta[a]phenanthrenes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              880
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768193001703
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H16 O'
_chemical_formula_weight         260.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.012(2)
_cell_length_b                   21.042(2)
_cell_length_c                   7.6465(6)
_cell_volume                     2737.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.56
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1104
_cod_data_source_file            cr0438.cif
_cod_data_source_block           cr0438a
_cod_original_cell_volume        2737.2(4)
_cod_database_code               2101032
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O .5455(3) .4174(2) .1326(6)
C(1) .4181(3) .0808(2) .0864(6)
C(2) .3832(4) .0229(2) .0815(8)
C(3) .3061(4) .0166(2) .0269(8)
C(4) .2642(3) .0694(3) -.0252(7)
C(5) .2992(3) .1300(2) -.0212(5)
C(6) .2546(2) .1844(2) -.0626(6)
C(7) .2835(3) .2424(2) -.0440(6)
C(8) .3634(2) .2522(2) .0108(5)
C(9) .4144(2) .2001(2) .0357(5)
C(10) .3790(3) .1364(2) .0309(5)
C(11) .4965(3) .2129(2) .0624(6)
C(12) .5189(3) .2749(3) .0886(7)
C(13) .4671(3) .3250(2) .0798(6)
C(14) .3915(3) .3149(2) .0350(5)
C(15) .3466(3) .3766(2) .0172(6)
C(16) .4049(4) .4273(2) .0716(7)
C(17) .4816(4) .3935(3) .0989(6)
C(18) .5637(3) .1640(3) .0340(8)
C(19) .6060(4) .1463(3) .1950(8)
H(1) .477(3) .084(2) .128(7)
H(2) .415(4) -.017(4) .127(11)
H(3) .275(2) -.022(2) .018(5)
H(4) .213(2) .066(2) -.060(5)
H(6) .202(2) .175(2) -.118(5)
H(7) .253(2) .279(2) -.076(5)
H(12) .569(2) .279(2) .108(7)
H(151) .301(2) .377(2) .092(5)
H(152) .327(3) .380(2) -.115(6)
H(161) .388(2) .454(2) .183(5)
H(162) .424(3) .462(3) -.038(7)
H(181) .539(3) .120(3) -.012(8)
H(182) .619(4) .178(3) -.031(8)
H(191) .621(3) .189(3) .268(8)
H(192) .650(3) .106(3) .151(8)
H(193) .569 .116 .274
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.356(9)
C(2) C(3) 1.383(11)
C(3) C(4) 1.379(10)
C(4) C(5) 1.408(7)
C(5) C(6) 1.409(6)
C(5) C(10) 1.421(6)
C(6) C(7) 1.323(7)
C(7) C(8) 1.437(6)
C(8) C(9) 1.411(6)
C(8) C(14) 1.415(6)
C(9) C(10) 1.470(6)
C(10) C(1) 1.411(6)
C(9) C(11) 1.437(6)
C(11) C(12) 1.374(8)
C(12) C(13) 1.376(8)
C(13) C(14) 1.348(7)
C(14) C(15) 1.512(7)
C(15) C(16) 1.515(9)
C(16) C(17) 1.501(10)
C(17) C(13) 1.470(9)
C(17) O 1.225(9)
C(11) C(18) 1.553(8)
C(18) C(19) 1.474(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 148443
