Intramolecular [2+2] photocycloadditions as an approach towards the right-hand side of solanoeclepin A
Blaauw, Richard H.; Benningshof, Jorg C. J.; van Ginkel, Angeline E.; van Maarseveen, Jan H.; Hiemstra, Henk; Journal of the Chemical Society, Perkin Transactions 1  (2001) 2250–; doi:10.1039/b104165g

data_7216875
_publ_section_title
;
 Intramolecular [2+2] photocycloadditions as an approach towards the
 right-hand side of solanoeclepin A
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2250
_journal_paper_doi               10.1039/b104165g
_journal_year                    2001
_chemical_formula_sum            'C18 H22 O5'
_chemical_formula_weight         318.4
_chemical_melting_point          186.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.431(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.6011(5)
_cell_length_b                   16.1185(10)
_cell_length_c                   14.5130(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    243
_cell_measurement_theta_max      43
_cell_measurement_theta_min      40
_cell_volume                     1543.70(18)
_computing_cell_refinement       'local program'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      243
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         75.27
_diffrn_reflns_theta_min         4.1
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .326
_refine_diff_density_min         -.365
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .00000
_refine_ls_extinction_coef       2486(94)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .896
_refine_ls_goodness_of_fit_ref   .938
_refine_ls_hydrogen_treatment    'restraint at 1.0 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_gt           .05
_refine_ls_shift/su_max          .047
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=[10. + 0.01(\s(Fobs)^2^) + 0.01/(\s(Fobs)]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .057
_refine_ls_wR_factor_ref         .053
_reflns_d_resolution_high        .797
_reflns_d_resolution_low         10.783
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                2586
_reflns_number_total             3172
_reflns_threshold_expression     'Iobs > 2.50 sig(Iobs)'
_cod_data_source_file            b104165g.txt
_cod_data_source_block           p35bla
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '186-187' was changed to '186.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      p_1_21/c_1
_cod_database_code               7216875