α-Longipinene Derivatives from Santolina Viscosa. A Conformational Analysis of the Cycloheptane Ring
Alejandro F. Barrero; M. Mar Herrador; José Molina; José F. Quílez; Miguel Quirós; Journal of Natural Products 57 (1994) 873–881; doi:10.1021/np50109a001

data_1511767
_publ_section_title
;
 \a-Longipinene Derivatives from Santolina Viscosa. A Conformational
 Analysis of the Cycloheptane Ring
;
_journal_name_full               'Journal of Natural Products'
_journal_page_first              873
_journal_page_last               881
_journal_paper_doi               10.1021/np50109a001
_journal_volume                  57
_journal_year                    1994
_chemical_formula_sum            'C23 H27 Br O4'
_chemical_formula_weight         447.4
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.05(1)
_cell_angle_beta                 73.43(2)
_cell_angle_gamma                69.22(2)
_cell_formula_units_Z            1
_cell_length_a                   6.669(2)
_cell_length_b                   9.235(3)
_cell_length_c                   10.462(4)
_cell_measurement_temperature    291(2)
_cell_volume                     546.6(3)
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            5817
_diffrn_reflns_theta_max         35.00
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.0046(8)
_refine_ls_extinction_method     Zachariassen
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2426
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          1.276
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+0.0006(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                2426
_reflns_number_total             5817
_reflns_threshold_expression     >2.5sigma(I)
_cod_data_source_file            quilez.cif
_cod_data_source_block           terpeno
_cod_database_code               1511767