Lewis acid catalyzed Nazarov type cyclization for the synthesis of a substituted indane framework: total synthesis of (±)-mutisianthol
Dethe, Dattatraya H.; Boda, Raghavender; Murhade, Ganesh M.; Organic Chemistry Frontiers 2 (2015) 645–; doi:10.1039/C5QO00005J

data_1553095
_publ_section_title
;
 Lewis acid catalyzed Nazarov type cyclization for the synthesis of a
 substituted indane framework: total synthesis of (+-)-mutisianthol
;
_journal_issue                   6
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              645
_journal_paper_doi               10.1039/C5QO00005J
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C14 H16 O3'
_chemical_formula_weight         232.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.889(2)
_cell_angle_beta                 99.634(2)
_cell_angle_gamma                109.852(2)
_cell_formula_units_Z            4
_cell_length_a                   9.0170(7)
_cell_length_b                   12.1740(9)
_cell_length_c                   12.8341(9)
_cell_measurement_temperature    273(2)
_cell_volume                     1191.34(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18146
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_refine_diff_density_max         2.315
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+2.7415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2295
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                3658
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qo00005j2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;

2022-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C29 H29 O6'
_cod_original_formula_weight         473.52
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1191.34(15)
_cod_database_code               1553095