Two natural products from the algae <i>Laurencia scoparia</i>
Suescun, Leopoldo; Mombrú, Alvaro W.; Mariezcurrena, Raúl A.; Davyt, Danilo; Fernández, Rafael; Manta, Eduardo; Acta Crystallographica Section C 57 (2001) 286–288; doi:10.1107/S0108270100017935

data_2011830
_publ_section_title
;
 Two natural products from the algae <i>Laurencia scoparia</i>
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              286
_journal_page_last               288
_journal_paper_doi               10.1107/S0108270100017935
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H23 Br O2'
_chemical_formula_sum            'C15 H23 Br O2'
_chemical_formula_weight         315.25
_chemical_name_common            isorigidol
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.872(5)
_cell_length_b                   11.897(4)
_cell_length_c                   21.575(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      11.40
_cell_measurement_theta_min      7.53
_cell_volume                     3047.3(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1995)'
_computing_publication_material  'PLATON98 (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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  .0290
_diffrn_reflns_av_sigmaI/netI    .0929
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_limit_k_min       -1
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4662
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  .721
_exptl_absorpt_correction_T_min  .577
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'(North et al., 1968; Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .17
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_refine_diff_density_max         .422
_refine_diff_density_min         -.596
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.011(11)
_refine_ls_extinction_coef       .0032(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .941
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .094
_reflns_number_gt                2442
_reflns_number_total             4525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1116.cif
_cod_data_source_block           V
_cod_original_cell_volume        3047.2(17)
_cod_database_code               2011830
_cod_database_fobs_code          2011830