14-Angeloyloxycacalohastine from <i>Psacalium peltatum</i>
Rojano-Vilchis, Nadia; Hernández-Ortega, Simón; Jimenez-Estrada, Manuel; Torres Avilez, Armando; Acta Crystallographica Section E 68 (2012) o672–o673; doi:10.1107/S1600536812004199

data_2233717
_publ_section_title
;
 14-Angeloyloxycacalohastine from <i>Psacalium peltatum</i>
;
_journal_coeditor_code           AA2037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o672
_journal_page_last               o673
_journal_paper_doi               10.1107/S1600536812004199
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H24 O4'
_chemical_formula_moiety         'C21 H24 O4'
_chemical_formula_sum            'C21 H24 O4'
_chemical_formula_weight         340.40
_chemical_name_systematic
;
(9-methoxy-3,5-dimethyl-5,6-dihydronaphtho[2,3-<i>b</i>]furan-4-yl)methyl
2-methylbut-2-enoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1627(17)
_cell_length_b                   10.276(2)
_cell_length_c                   24.605(6)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.58
_cell_volume                     1811.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20061
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1701
_reflns_number_total             1945
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        1811.1(7)
_cod_database_code               2233717
_cod_database_fobs_code          2233717