Marchantin M trimethyl ether
Mombrú, Alvaro W.; Suescun, Leopoldo; Pandolfi, Enrique; Seoane, Gustavo; López, Gloria; Mariezcurrena, Raúl; Acta Crystallographica Section C 56 (2000) 1374–1376; doi:10.1107/S0108270100011173

data_2011579
_publ_section_title
;
 Marchantin M trimethyl ether
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1374
_journal_page_last               1376
_journal_paper_doi               10.1107/S0108270100011173
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C31 H30 O5'
_chemical_formula_weight         482.10
_chemical_name_systematic
;
 4,17,20-trimethoxy-2,15-dioxapentacyclo[26.2.2.1^3,7^.0^16,21^]triaconta-
1(28),3,5,7(29),10,12,14(30),16,18,20,24927),25-dodecaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.877(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.937(3)
_cell_length_b                   9.316(5)
_cell_length_c                   18.262(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      20.15
_cell_volume                     2510.8(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Software'
_computing_data_collection
'MSC/AFC Diffractometer Software (Molecular Structure Corporation, 1993)'
_computing_data_reduction        'MSC/AFC Diffractometer Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0894
_diffrn_reflns_av_sigmaI/netI    .0977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6844
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_T_max  .9932
_exptl_absorpt_correction_T_min  .9739
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'MSC/AFC Diffractometer Software (Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .08
_refine_diff_density_max         .184
_refine_diff_density_min         -.204
_refine_ls_extinction_coef       .016(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .1593
_refine_ls_R_factor_gt           .0544
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0948P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1933
_reflns_number_gt                2380
_reflns_number_total             5746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1103.cif
_cod_data_source_block           4
_cod_original_cell_volume        2510.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011579