Anomalin. A Dihydropyranocoumarin Derivative from the Plant <i>Lingusticum elatum</i>
Padha, N.; Goswami, K. N.; Yadava, V. S.; Nethaji, M.; Acta Crystallographica Section C 51 (1995) 2710–2712; doi:10.1107/S0108270195008341

data_2004234
_publ_section_title
;
 Anomalin. A Dihydropyranocoumarin Derivative from the Plant
 <i>Lingusticum elatum</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2710
_journal_page_last               2712
_journal_paper_doi               10.1107/S0108270195008341
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H26 O7'
_chemical_formula_weight         426.45
_chemical_name_common            Anomolin
_chemical_name_systematic
;
 8,8-dimethyl-9,10-di(2-methylbut-2-enoyloxy)-9,10-dihydropyrano [2,3-h]
 -[2H]-[1]-benzopyran-2-one
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   10.613(3)
_cell_length_b                   14.271(2)
_cell_length_c                   15.172(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2297.9(9)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
;
CAD-4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_reduction        'CAD-4 Operations Manual'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2870
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      1.232
_exptl_crystal_density_method    'the buoyancy method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.178
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.80(22)'
_refine_ls_abs_structure_Flack   0.8(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.722
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_obs          0.0659
_refine_ls_shift/esd_max         0.526
_refine_ls_shift/esd_mean        0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1124P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2862
_refine_ls_wR_factor_obs         0.1638
_reflns_number_observed          1851
_reflns_number_total             2833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1002.cif
_cod_data_source_block           anom
_cod_original_cell_volume        2297.8(9)
_cod_database_code               2004234