Hobartine: a tetracyclic indole alkaloid extracted from <i>Aristotelia chilensis</i> (maqui)
Paz Robles, Cristian; Badilla Vidal, Natalia; Suarez, Sebastián; Baggio, Ricardo; Acta Crystallographica Section C 70 (2014) 1075–1078; doi:10.1107/S205322961402258X

data_2019708
_publ_section_title
;
 Hobartine: a tetracyclic indole alkaloid extracted from <i>Aristotelia
 chilensis</i> (maqui)
;
_journal_coeditor_code           FN3181
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1075
_journal_page_last               1078
_journal_paper_doi               10.1107/S205322961402258X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H26 N2'
_chemical_formula_moiety         'C20 H26 N2'
_chemical_formula_sum            'C20 H26 N2'
_chemical_formula_weight         294.43
_chemical_name_common            Hobartine
_chemical_name_systematic
(1<i>R</i>)-3-[(1<i>S</i>,5<i>S</i>)-(4,4,8-Trimethylbicyclo[3.3.1]non-7-en-2-yl)methyl]-2,3-dihydro-1<i>H</i>-indole
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.298(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0358(5)
_cell_length_b                   9.0395(4)
_cell_length_c                   11.4988(7)
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      3.95
_cell_volume                     875.07(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16112
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.804
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       blocks
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.091
_refine_diff_density_min         -0.116
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3074
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2311
_reflns_number_total             3074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3181sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019708.cif.'
_cod_database_code               2019708
_cod_database_fobs_code          2019708
_shelx_hkl_checksum              94288
_shelx_res_checksum              50885
_shelxl_version_number           2014/6