Intramolecular Diels–Alder reaction of cyclopenta-1,3-diene derivatives generated in situ from 4-(pent-4-enyl)cyclopent-2-enone ethylene ketals
Ohkita, Masakazu; Kawai, Hidetoshi; Tsuji, Takashi; Journal of the Chemical Society, Perkin Transactions 1  (2002) 366–; doi:10.1039/b109614a

data_7204298
_publ_section_title
;
 Intramolecular Diels--Alder reaction of cyclopenta-1,3-diene
 derivatives generated in situ from 4-(pent-4-enyl)cyclopent-2-enone
 ethylene ketals
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              366
_journal_paper_doi               10.1039/b109614a
_journal_year                    2002
_chemical_formula_moiety         'C15 H22 O4 '
_chemical_formula_sum            'C15 H22 O4'
_chemical_formula_weight         266.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Nov 26 16:19:45 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.121(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.477(4)
_cell_length_b                   11.026(6)
_cell_length_c                   19.42(1)
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1365.3(13)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            352
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1412
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0167
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                1412
_reflns_number_total             3095
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b109614a.txt
_cod_data_source_block           '_010827'
_cod_original_cell_volume        1365(1)
_cod_original_formula_sum        'C15 H22 O4 '
_cod_database_code               7204298