Stereoisomeric Composition of Natural Myrtucommulone A.
Hans, Marcus; Charpentier, Maël; Huch, Volker; Jauch, Johann; Bruhn, Torsten; Bringmann, Gerhard; Quandt, Dietmar; Journal of natural products 78 (2015) 2381–2389; doi:10.1021/acs.jnatprod.5b00358

data_1538419
_publ_section_title
;
 Stereoisomeric Composition of Natural Myrtucommulone A.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2381
_journal_page_last               2389
_journal_paper_doi               10.1021/acs.jnatprod.5b00358
_journal_volume                  78
_journal_year                    2015
_chemical_formula_moiety         'C24 H26 Br2 O6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C24.5 H27 Br2 Cl O6'
_chemical_formula_weight         612.73
_chemical_name_systematic
; 
 ? 
;
_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            8
_cell_length_a                   9.7566(2)
_cell_length_b                   19.1985(4)
_cell_length_c                   27.6028(5)
_cell_measurement_reflns_used    9249
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.34
_cell_volume                     5170.34(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38038
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    3.276
_exptl_absorpt_correction_T_max  0.5932
_exptl_absorpt_correction_T_min  0.3345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BrukerAXS 2010'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10541
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          1.525
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+8.6723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                9728
_reflns_number_total             10541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np5b00358_si_002.cif
_cod_data_source_block           sh3343
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1538419--1538420.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C24.50 H27 Br2 Cl O6'
_cod_database_code               1538419