Additional Insights into the Obtusallene Family: Components of Laurencia marilzae.
Gutiérrez-Cepeda, Adrián; Fernández, José J; Norte, Manuel; López-Rodríguez, Matías; Brito, Iván; Muller, Christian D.; Souto, María L; Journal of natural products 79 (2016) 1184–1188; doi:10.1021/acs.jnatprod.5b01080

data_1542761
_publ_section_title
;
 Additional Insights into the Obtusallene Family: Components of Laurencia
 marilzae.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              1184
_journal_page_last               1188
_journal_paper_doi               10.1021/acs.jnatprod.5b01080
_journal_volume                  79
_journal_year                    2016
_chemical_formula_moiety         'C15 H19 Br2 Cl O3'
_chemical_formula_sum            'C15 H19 Br2 Cl O3'
_chemical_formula_weight         442.57
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-08 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.775(5)
_cell_length_b                   7.137(3)
_cell_length_c                   16.382(5)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.69
_cell_measurement_theta_min      3.38
_cell_volume                     1754.4(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
'PLATON (Spek, 2009) & MERCURY (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WINGX ( Farrugia, 1999 )'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6132
_diffrn_reflns_theta_full        65.60
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    7.32
_exptl_absorpt_correction_T_max  .625
_exptl_absorpt_correction_T_min  .438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourlees
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    costr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                2329
_reflns_number_total             3600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np5b01080_si_002.cif
_cod_data_source_block           allenabs
_cod_depositor_comments          'Adding full bibliography for 1542761.cif.'
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1542761