2,8-Dimethyltricyclo[5.3.1.1^3,9^]dodecane-<i>syn</i>-2,<i>syn</i>-8-diol‒propanoic acid (1/1)
Mizobe, Yuji; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Acta Crystallographica Section E 65 (2009) o1241–; doi:10.1107/S1600536809016547

data_2222037
_publ_section_title
;2,8-Dimethyltricyclo[5.3.1.1^3,9^]dodecane-<i>syn</i>-2,<i>syn</i>-8-diol--propanoic
 acid (1/1)
;
_journal_coeditor_code           HG2504
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1241
_journal_paper_doi               10.1107/S1600536809016547
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H24 O2 , C3 H6 O2'
_chemical_formula_moiety         'C14 H24 O2 , C3 H6 O2'
_chemical_formula_sum            'C17 H30 O4'
_chemical_formula_weight         298.4
_chemical_name_systematic
;
2,8-Dimethyltricyclo[5.3.1.1^3,9^]dodecane-<i>syn</i>-2,<i>syn</i>-8-diol--
propanoic acid (1/1)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 110.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.390(4)
_cell_length_b                   13.218(5)
_cell_length_c                   18.469(8)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     1692.8(14)
_computing_cell_refinement       'CAD-4 Softwar (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and CrystalMaker (Palmer, 2005)
;
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3188
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        29
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             656.0
_exptl_crystal_size_rad          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                1786
_reflns_number_total             2942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2504.cif
_cod_data_source_block           I
_cod_original_cell_volume        1693.0(10)
_cod_database_code               2222037
_cod_database_fobs_code          2222037