3-Bromobarekoxide, an unusual diterpene from Laurencia luzonensis
Kuniyoshi, Masayuki; Marma, Mong S.; Higa, Tatsuo; Bernardinelli, Gérald; Jefford, Charles W.; Chemical Communications  (2000) 1155–; doi:10.1039/b002530p

data_7110956
_publ_contact_author
;
     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
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_publ_section_title
;
 3-Bromobarekoxide, an unusual diterpene from Laurencia luzonensis
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1155
_journal_paper_doi               10.1039/b002530p
_journal_year                    2000
_chemical_formula_moiety         'C20 H33 O Br'
_chemical_formula_sum            'C20 H33 Br O'
_chemical_formula_weight         369.4
_chemical_name_systematic
;
3-bromobarekoxide
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-05-05
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2000-03-16
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.6677(6)
_cell_length_b                   11.4190(10)
_cell_length_c                   21.0010(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      24
_cell_volume                     1838.8(2)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2757
_diffrn_reflns_theta_max         54.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_T_max  .526223
_exptl_absorpt_correction_T_min  .446018
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .249
_refine_diff_density_min         -.283
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .02(3)
_refine_ls_extinction_coef       3949(300)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.669
_refine_ls_hydrogen_treatment
;
 Non -CH3 hydrogen atoms : observed and refined
 -CH3 hydrogen atoms: refined with restraints on bond lengths and 
  bond angles and blocked in the last cycles 
;
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2141
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .458-3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00005(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .030
_reflns_number_gt                2141
_reflns_number_total             2248
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b002530psup1.cif
_cod_data_source_block           IAGO1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1838.8(3)
_cod_original_sg_symbol_H-M      'P 212121'
_cod_original_formula_sum        'C20 H33 O Br'
_cod_database_code               7110956