#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009615.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_2009615
loop_
_publ_author_name
'Pattabhi, V.'
'Banumathi, S.'
'Goverdhan, M.'
'Padma, S.'
_publ_section_title
;
 Cycloaddition products of
 tricyclo[6.2.1.0^2,7^]undeca-2(7),4,9-triene-3,6-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              594
_journal_page_last               597
_journal_paper_doi               10.1107/S0108270193007814
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H18 O2'
_chemical_formula_sum            'C21 H18 O2'
_chemical_formula_weight         302.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9250(10)
_cell_length_b                   9.281(2)
_cell_length_c                   20.918(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1538.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1752
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <2.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       rhombus
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       1.35E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   3.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1567
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;4(F~o~)^2^/\s^2^(F~o~)^2^ where \s(F~o~)^2^ = [\s^2^(I)
+ (0.05I)^2^]^1/2^/Lp
;
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          1567
_reflns_number_total             1701
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1052.cif
_cod_data_source_block           ha1052_structure_1_of_2
_cod_database_code               2009615
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O22 .9009(4) .5150(4) .5348(2)
O23 .4831(5) .3618(4) .72800(10)
C1 .4120(6) .6259(5) .5362(2)
C2 .5775(6) .6829(4) .5634(2)
C3 .6589(5) .5545(4) .5963(2)
C4 .8086(5) .4740(4) .5782(2)
C5 .8509(4) .3379(4) .6161(2)
C6 .8392(6) .2039(4) .5701(2)
C7 .9212(5) .0816(4) .6051(2)
C8 1.0967(6) .0285(5) .6212(2)
C9 1.1530(6) .1120(6) .6817(3)
C10 1.0539(6) .0756(5) .7287(2)
C11 .9248(6) -.0351(4) .7027(2)
C12 .8206(5) .0448(4) .6539(2)
C13 .6669(5) .1403(4) .6523(2)
C14 .7333(4) .2945(4) .6715(2)
C15 .5838(5) .3917(4) .6863(2)
C16 .5594(4) .5190(4) .6462(2)
C17 .4116(5) .6240(4) .6464(2)
C18 .3129(6) .5936(5) .5852(3)
C19 .5070(6) .7605(4) .6244(2)
C20 .6515(6) .1620(5) .5795(2)
C21 1.0450(6) -.1146(5) .6546(2)
H1 .360(10) .600(8) .487(3)
H2 .628(7) .732(6) .529(2)
H5 .964(5) .363(4) .630(2)
H6 .860(7) .213(5) .522(2)
H8 1.170(9) .023(6) .585(3)
H9 1.246(6) .169(5) .675(3)
H10 1.050(7) .110(6) .770(2)
H11 .874(7) -.090(6) .727(2)
H13 .579(7) .112(6) .669(2)
H14 .794(7) .282(6) .715(3)
H17 .332(9) .620(8) .684(3)
H18 .190(9) .531(7) .587(3)
H191 .405(7) .848(5) .610(2)
H192 .582(6) .798(5) .652(2)
H201 .572(6) .250(6) .568(2)
H202 .633(5) .073(4) .556(2)
H211 1.142(7) -.169(5) .672(2)
H212 .996(6) -.185(4) .625(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C18 107.5(4) yes
C1 C2 C3 105.2(3) yes
C1 C2 C19 99.0(3) yes
C3 C2 C19 98.2(3) yes
C2 C3 C4 129.2(3) yes
C2 C3 C16 107.1(3) yes
C4 C3 C16 123.6(3) yes
O22 C4 C3 121.4(4) yes
O22 C4 C5 120.6(3) yes
C3 C4 C5 118.0(3) yes
C4 C5 C6 108.9(3) yes
C4 C5 C14 118.3(3) yes
C6 C5 C14 102.6(3) yes
C5 C6 C7 105.9(3) yes
C5 C6 C20 100.2(3) yes
C7 C6 C20 99.4(3) yes
C6 C7 C8 138.8(4) yes
C6 C7 C12 107.9(3) yes
C8 C7 C12 107.2(3) yes
C7 C8 C9 106.4(3) yes
C7 C8 C21 97.8(3) yes
C9 C8 C21 97.7(4) yes
C8 C9 C10 108.3(4) yes
C9 C10 C11 107.8(4) yes
C10 C11 C12 105.9(3) yes
C10 C11 C21 97.8(3) yes
C12 C11 C21 97.4(3) yes
C7 C12 C11 108.4(3) yes
C7 C12 C13 108.3(3) yes
C11 C12 C13 138.3(3) yes
C12 C13 C14 105.0(3) yes
C12 C13 C20 99.4(3) yes
C14 C13 C20 99.2(3) yes
C5 C14 C13 104.3(3) yes
C5 C14 C15 118.0(3) yes
C13 C14 C15 109.2(3) yes
O23 C15 C14 121.5(3) yes
O23 C15 C16 120.6(4) yes
C14 C15 C16 117.8(3) yes
C3 C16 C15 124.3(3) yes
C3 C16 C17 107.1(3) yes
C15 C16 C17 128.1(3) yes
C16 C17 C18 105.9(3) yes
C16 C17 C19 98.5(3) yes
C18 C17 C19 98.8(3) yes
C1 C18 C17 107.6(4) yes
C2 C19 C17 92.3(3) yes
C6 C20 C13 94.7(3) yes
C8 C21 C11 92.7(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O22 C4 1.226(5) yes
O23 C15 1.216(5) yes
C1 C2 1.524(7) yes
C1 C18 1.325(7) yes
C2 C3 1.520(5) yes
C2 C19 1.568(6) yes
C3 C4 1.452(5) yes
C3 C16 1.350(5) yes
C4 C5 1.528(5) yes
C5 C6 1.575(5) yes
C5 C14 1.542(5) yes
C6 C7 1.499(5) yes
C6 C20 1.550(6) yes
C7 C8 1.514(6) yes
C7 C12 1.338(5) yes
C8 C9 1.550(7) yes
C8 C21 1.556(6) yes
C9 C10 1.303(7) yes
C10 C11 1.549(6) yes
C11 C12 1.508(6) yes
C11 C21 1.569(6) yes
C12 C13 1.507(5) yes
C13 C14 1.577(5) yes
C13 C20 1.540(6) yes
C14 C15 1.521(5) yes
C15 C16 1.461(5) yes
C16 C17 1.524(5) yes
C17 C18 1.526(6) yes
C17 C19 1.546(6) yes
C1 H1 1.13(7) no
C2 H2 0.94(5) no
C5 H5 0.97(4) no
C6 H6 1.02(5) no
C8 H8 0.96(6) no
C9 H9 0.92(5) no
C10 H10 0.91(5) no
C11 H11 0.83(5) no
C13 H13 0.82(5) no
C14 H14 1.04(6) no
C17 H17 1.02(6) no
C18 H18 1.13(7) no
C19 H191 1.19(5) no
C19 H192 0.90(5) no
C20 H201 1.06(5) no
C20 H202 0.98(4) no
C21 H211 0.98(5) no
C21 H212 0.97(4) no
