(20<i>S</i>)-Dammar-24-ene-3β,20-diol monohydrate from the bark of <i>Aglaia exima</i> (Meliaceae)
Safariari, Agus; Supriadin, Asep; Supratman, Unang; Awang, Khalijah; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o2712–o2713; doi:10.1107/S1600536812034976

data_2236267
_publ_section_title
;
 (20<i>S</i>)-Dammar-24-ene-3\b,20-diol monohydrate from the bark of
 <i>Aglaia exima</i> (Meliaceae)
;
_journal_coeditor_code           HB6931
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2712
_journal_page_last               o2713
_journal_paper_doi               10.1107/S1600536812034976
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H52 O2, H2 O'
_chemical_formula_moiety         'C30 H52 O2, H2 O'
_chemical_formula_sum            'C30 H54 O3'
_chemical_formula_weight         462.73
_chemical_name_common
;
(20<i>S</i>)-Dammar-24-ene-3\b,20-diol
;
_chemical_name_systematic
;
(1<i>R</i>,2<i>R</i>,5<i>R</i>,7<i>R</i>,10<i>R</i>,11<i>R</i>,14<i>S</i>,
15<i>R</i>)-14-[(2<i>S</i>)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-
pentamethyltetracyclo[8.7.0.0^2,7^.0^11,15^]heptadecan-5-ol monohydrate
;
_space_group_IT_number           77
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c'
_symmetry_space_group_name_H-M   'P 42'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.92290(10)
_cell_length_b                   19.9229
_cell_length_c                   7.33020(10)
_cell_measurement_reflns_used    37417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3923
_cell_measurement_theta_min      3.1240
_cell_volume                     2909.52(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11893
_diffrn_reflns_theta_full        76.87
_diffrn_reflns_theta_max         76.87
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.365
_refine_ls_abs_structure_details 'Flack (1983), 2575 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         15153
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+2.3284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2605
_refine_ls_wR_factor_ref         0.2656
_reflns_number_gt                14049
_reflns_number_total             15153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6931.cif
_cod_data_source_block           I
_cod_database_code               2236267
_cod_database_fobs_code          2236267