Dendocarbin A: a sesquiterpene lactone from <i>Drimys winteri</i>
Paz Robles, Cristian; Burgos, Viviana; Suarez, Sebastián; Baggio, Ricardo; Acta Crystallographica Section C 70 (2014) 1007–1010; doi:10.1107/S205322961402155X

data_2019743
_publ_section_title
;
 Dendocarbin A: a sesquiterpene lactone from <i>Drimys winteri</i>
;
_journal_coeditor_code           DT3028
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1010
_journal_paper_doi               10.1107/S205322961402155X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H22 O3'
_chemical_formula_moiety         'C15 H22 O3'
_chemical_formula_sum            'C15 H22 O3'
_chemical_formula_weight         250.32
_chemical_name_common
;
Dendocarbin A
;
_chemical_name_systematic
(1<i>R</i>,5a<i>S</i>,9a<i>S</i>,9b<i>R</i>)-5,5a,6,7,8,9,9a,9b-Octahydro-1-hydroxy-6,6,9a-trimethylnaphtho[1,2-c]furan-3(1H)-one
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.335(4)
_cell_length_b                   13.399(5)
_cell_length_c                   16.613(5)
_cell_measurement_reflns_used    2073
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.5250
_cell_measurement_theta_min      3.8970
_cell_volume                     1410.2(11)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12609
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.244
_diffrn_reflns_theta_min         3.763
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 627 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0532P)^2^+0.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2059
_reflns_number_total             3411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3028sup1.cf
_cod_data_source_block           I
_cod_database_code               2019743
_cod_database_fobs_code          2019743
_shelx_hkl_checksum              47009
_shelx_res_checksum              34528
_shelxl_version_number           2013-4