β-Isopipitzol
Hernández-Ortega, S.; Yuste, F.; Ortiz, B.; Barrios, H.; Sánchez-Obregón, R.; Walls, F.; Acta Crystallographica Section C 52 (1996) 1452–1454; doi:10.1107/S0108270195015988

data_2004948
_publ_section_title
;
 \b-Isopipitzol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1452
_journal_page_last               1454
_journal_paper_doi               10.1107/S0108270195015988
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H20 O3'
_chemical_formula_moiety         'C15 H20 O3'
_chemical_formula_sum            'C15 H20 O3'
_chemical_formula_weight         248.3
_chemical_melting_point          .146E-145
_chemical_name_common            \b-isopipitzol
_chemical_name_systematic
;
(1R,3R,6r,11R)-1,2,2,6,-tetramethyl-8-hydroxytriciclo[5.2.2.0^3,11^]
undec-7-en-9,10-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.752(1)
_cell_length_b                   12.440(1)
_cell_length_c                   16.251(1)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293
_cell_measurement_theta_max      53.02
_cell_measurement_theta_min      10.88
_cell_volume                     1365.0(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'direct methods (SHELXTL/PC; Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1079
_diffrn_reflns_theta_max         56.75
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         957
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1[\s^2^(F) + 0.0019F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0823
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          957
_reflns_number_total             1079
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            bk1206.cif
_cod_data_source_block           bk1206
_cod_depositor_comments
;
 Changing the space group from '-P 2ac 2ab' to 'P 2ac 2ab' after consulting the
 original publication. All related space group information was changed
 accordingly. Removing the _cod_error_flag, _cod_error_source and
 _cod_error_description data data items.

 Antanas Vaitkus,
 2017-07-05

The spacegroup determined from the symmetry operators does not
match the spacegroup provided in the originl CIF.

Saulius Gra\<zulis
2009.05.16

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1[\s^2^(F) + 0.0019F^2^]'
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) +
0.0019F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        1365.10(10)
_cod_original_sg_symbol_H-M      'P 21 21 21'
_cod_database_code               2004948