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_7204297
_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         'C14 H16 N2 O2 '
_chemical_formula_sum            'C14 H16 N2 O2'
_chemical_formula_weight         244.29
_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 16:25:13 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 106.196(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.536(3)
_cell_length_b                   11.364(5)
_cell_length_c                   16.594(8)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1183.6(9)
_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 14.63
_diffrn_measured_fraction_theta_full 0.9801
_diffrn_measured_fraction_theta_max 0.9801
_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  0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            352
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1914
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0001
_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         0.0561
_reflns_number_gt                1914
_reflns_number_total             2666
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b109614a.txt
_cod_data_source_block           Dicyanomethylene
_cod_original_cell_volume        1183(1)
_cod_original_formula_sum        'C14 H16 N2 O2 '
_cod_database_code               7204297