(1<i>S</i>,2<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>)-3,6-Epoxyhimachalane-2,7-diol
El Jamili, H.; Auhmani, A.; Dakir, M.; Benharref, A.; Kossareva, E.; Pierrot, M.; Acta Crystallographica Section E 57 (2001) o925–o927; doi:10.1107/S160053680101457X

data_2200604
_publ_section_title
(1<i>S</i>,2<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>)-3,6-Epoxyhimachalane-2,7-diol
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o925
_journal_page_last               o927
_journal_paper_doi               10.1107/S160053680101457X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H26 O3'
_chemical_formula_moiety         'C15 H26 O3'
_chemical_formula_sum            'C15 H26 O3'
_chemical_formula_weight         254.370
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            9
_cell_length_a                   21.266(9)
_cell_length_b                   21.266(9)
_cell_length_c                   7.873(5)
_cell_measurement_reflns_used    ' 9812 '
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.93
_cell_volume                     3083(3)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .951
_diffrn_measured_fraction_theta_max .951
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9812
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'non mesur\'e'
_exptl_crystal_description       prisme
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .185
_refine_diff_density_min         -.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          .0389
_refine_ls_R_factor_gt           .0373
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.0542P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0899
_reflns_number_gt                3740
_reflns_number_total             3985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 
;
_cod_original_cell_volume        3083.5(3)
_cod_database_code               2200604