A furan Diels-Alder cycloaddition approach to scyphostatin analogues.
Fraser, Calum J.; Howell, Gareth P.; Harrity, Joseph P. A.; Organic & biomolecular chemistry 10 (2012) 9058–9066; doi:10.1039/c2ob26793d

data_7152743
_publ_section_title
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 A furan Diels-Alder cycloaddition approach to scyphostatin analogues.
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_journal_issue                   45
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9058
_journal_page_last               9066
_journal_paper_doi               10.1039/c2ob26793d
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C9 H11 Cl O3'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            4
_cell_length_a                   7.5774(18)
_cell_length_b                   7.5917(14)
_cell_length_c                   16.577(4)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.52
_cell_volume                     926.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20873
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.9414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.16
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_refine_ls_number_reflns         4045
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_refine_ls_R_factor_all          0.1930
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1639P)^2^+11.7371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3560
_refine_ls_wR_factor_ref         0.3872
_reflns_number_gt                2448
_reflns_number_total             4045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26793d.txt
_cod_data_source_block           ohj192
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152743