Total Syntheses of (±)-Omphadiol and (±)-Pyxidatol C through a Cis-Fused 5,7-Carbocyclic Common Intermediate.
Zhou, Lili; Yao, Yanmin; Xu, Wenbo; Liang, Guangxin; The Journal of organic chemistry 79 (2014) 5345–5350; doi:10.1021/jo5006125

data_4029460
_publ_section_title
;
 Total Syntheses of (+-)-Omphadiol and (+-)-Pyxidatol C through a
 Cis-Fused 5,7-Carbocyclic Common Intermediate.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5345
_journal_page_last               5350
_journal_paper_doi               10.1021/jo5006125
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C12 H19 N O4'
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_cell_angle_beta                 84.55(5)
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_cell_length_b                   11.175(7)
_cell_length_c                   18.547(15)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.1
_cell_volume                     1966(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
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_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             780
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_refine_ls_number_reflns         6883
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_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3432
_reflns_number_gt                2928
_reflns_number_total             6883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5006125_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029460.cif.
;
_cod_original_cell_volume        1966(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029460