#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004307.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_2004307
loop_
_publ_author_name
'Benharref, A.'
'El Jamili, H.'
'Lassaba, E.'
'Giorgi, M.'
'Pierrot, M.'
_publ_section_title
;
 2β,3β-Epoxy-α-trans-himachalene and
 2β,3β,11α,15α-Diepoxy-trans-himachalane Derivatives
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2658
_journal_page_last               2661
_journal_paper_doi               10.1107/S0108270195009024
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H24 O'
_chemical_formula_weight         220.36
_space_group_IT_number           19
_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                   7.711(2)
_cell_length_b                   12.728(3)
_cell_length_c                   13.728(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1347.3(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2035
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.2
_refine_diff_density_min         0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1172
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          1172
_reflns_number_total             1537
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1169.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1347.3(2)
_cod_database_code               2004307
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O2 0.3137(3) 0.2839(2) 0.9204(2) 5.64(4)
C1 0.2364(3) 0.1673(2) 0.7824(2) 4.06(5)
C2 0.3750(3) 0.2289(2) 0.8347(2) 4.52(6)
C3 0.4308(4) 0.1969(3) 0.9309(2) 5.10(6)
C4 0.3558(4) 0.0991(3) 0.9779(2) 5.15(6)
C5 0.2453(4) 0.0308(2) 0.9087(2) 3.88(5)
C6 0.1223(3) 0.1010(2) 0.8497(2) 3.56(5)
C7 -0.0260(4) 0.0432(2) 0.7939(2) 4.39(5)
C8 -0.1808(4) 0.0205(3) 0.8637(3) 5.62(7)
C9 -0.1547(5) -0.0615(3) 0.9433(3) 6.76(8)
C10 -0.0087(5) -0.0386(3) 1.0151(2) 6.34(8)
C11 0.1672(4) -0.0566(2) 0.9694(2) 4.94(6)
C12 0.4937(4) 0.2930(3) 0.7701(3) 6.54(8)
C13 -0.1027(4) 0.1175(3) 0.7154(3) 6.52(8)
C14 0.0392(5) -0.0560(2) 0.7426(2) 5.65(7)
C15 0.2493(6) -0.1446(3) 0.9812(3) 7.48(9)
H1 0.2894 0.1186 0.7294 5.4
H2 0.1540 0.2210 0.7439 5.4
H3 0.5537 0.1810 0.9628 6.7
H4 0.2805 0.1214 1.0374 6.9
H5 0.4582 0.0525 1.0063 6.9
H6 0.3160 -0.0054 0.8536 5.3
H7 0.0550 0.1481 0.8995 4.8
H8 -0.2858 -0.0030 0.8212 7.5
H9 -0.2133 0.0898 0.8983 7.5
H10 -0.1347 -0.1338 0.9098 8.8
H11 -0.2728 -0.0678 0.9823 8.8
H12 -0.0194 -0.0884 1.0751 7.9
H13 -0.0167 0.0375 1.0383 7.9
H14 0.4322 0.3091 0.7027 8.5
H15 0.5243 0.3633 0.8018 8.5
H16 0.6067 0.2523 0.7540 8.5
H17 -0.0069 0.1376 0.6650 8.1
H18 -0.2030 0.0816 0.6788 8.1
H19 -0.1476 0.1860 0.7472 8.1
H20 -0.0629 -0.0932 0.7057 7.5
H21 0.1343 -0.0387 0.6923 7.5
H22 0.0883 -0.1090 0.7928 7.5
H23 0.2285 -0.1953 1.0390 8.3
H24 0.3632 -0.1660 0.9492 8.3
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 O2 C3 60.2(2) no
C2 C1 C6 114.1(2) no
O2 C2 C1 114.0(2) no
O2 C2 C3 59.5(2) no
O2 C2 C12 114.4(2) no
C1 C2 C3 119.9(2) no
C1 C2 C12 115.5(3) no
C3 C2 C12 120.4(2) no
O2 C3 C2 60.3(2) no
O2 C3 C4 115.8(2) no
C2 C3 C4 120.4(3) no
C3 C4 C5 114.3(2) no
C4 C5 C6 109.7(2) no
C4 C5 C11 107.1(2) no
C6 C5 C11 118.2(2) no
C1 C6 C5 106.5(2) no
C1 C6 C7 112.7(2) no
C5 C6 C7 115.9(2) no
C6 C7 C8 110.3(2) no
C6 C7 C13 109.4(2) no
C6 C7 C14 112.0(2) no
C8 C7 C13 104.4(2) no
C8 C7 C14 112.4(2) no
C13 C7 C14 108.0(2) no
C7 C8 C9 117.8(3) no
C8 C9 C10 115.4(3) no
C9 C10 C11 111.4(3) no
C5 C11 C10 118.3(2) no
C5 C11 C15 120.6(3) no
C10 C11 C15 121.2(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C2 1.448(4) no
O2 C3 1.436(4) no
C1 C2 1.507(4) no
C1 C6 1.530(4) no
C2 C3 1.447(4) no
C2 C12 1.512(4) no
C3 C4 1.517(4) no
C4 C5 1.544(4) no
C5 C6 1.534(4) no
C5 C11 1.515(4) no
C6 C7 1.560(4) no
C7 C8 1.557(4) no
C7 C13 1.550(4) no
C7 C14 1.531(4) no
C8 C9 1.525(5) no
C9 C10 1.524(5) no
C10 C11 1.512(5) no
C11 C15 1.296(5) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 21.10(10) no
C1 C2 C3 C4 2.40(10) no
C2 C3 C4 C5 10.00(10) no
C3 C4 C5 C6 -45.1(2) no
C4 C5 C6 C1 67.0(2) no
C5 C6 C1 C2 -55.0(2) no
