Diterpenes from the Endangered Goldenrod Solidago shortii.
Williams, Russell B.; Du, Lin; Norman, Vanessa L.; Goering, Matt G.; O'Neil-Johnson, Mark; Woodbury, Scott; Albrecht, Matthew A.; Powell, Douglas R.; Cichewicz, Robert H.; Eldridge, Gary R.; Starks, Courtney M.; Journal of natural products 77 (2014) 1438–1444; doi:10.1021/np500178s

data_1516605
_publ_section_title
;
 Diterpenes from the Endangered Goldenrod Solidago shortii.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1438
_journal_page_last               1444
_journal_paper_doi               10.1021/np500178s
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C25 H36 O5'
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_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_H-M   'I 1 2 1'
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_cell_length_b                   8.2238(10)
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_cell_measurement_reflns_used    2383
_cell_measurement_temperature    100(2)
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_cell_volume                     2251.4(5)
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_computing_data_collection       'SMART (Bruker, 2007)'
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_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -10
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.400
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_refine_diff_density_max         0.324
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_refine_ls_abs_structure_details
;
 Flack x determined using 1832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.7(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0700P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4701
_reflns_number_total             5476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np500178s_si_002.cif
_cod_data_source_block           13189
_cod_depositor_comments
;Adding full bibliography for 1516605.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               1516605
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2013-3
_shelx_res_checksum              50327
_shelx_hkl_checksum              140