3,19-(2-Bromobenzylidene)andrographolide
Shea-Lin Ng; Sreenivasa Rao Sagineedu; Ibrahim Abdul Razak; Hoong-Kun Fun; Srinivasa Rao Jada; Johnson Stanslas; Acta Crystallographica Section E 62 (2006) o592–o594; doi:10.1107/S1600536806000705

data_2208014
_publ_section_title
;
 3,19-(2-Bromobenzylidene)andrographolide
;
_journal_coeditor_code           CI6748
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o592
_journal_page_last               o594
_journal_paper_doi               10.1107/S1600536806000705
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H33 Br O5'
_chemical_formula_moiety         'C27 H33 Br O5'
_chemical_formula_sum            'C27 H33 Br O5'
_chemical_formula_weight         517.44
_chemical_name_systematic
;
(E)-3-{2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-
methyleneperhydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene}-4-hydroxy-
4,5-dihydrofuran-2(3H)-one
;
_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            4
_cell_length_a                   7.67350(10)
_cell_length_b                   11.7744(2)
_cell_length_c                   26.4742(5)
_cell_measurement_reflns_used    5896
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      36.23
_cell_measurement_theta_min      1.54
_cell_volume                     2391.97(7)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            36359
_diffrn_reflns_theta_full        36.23
_diffrn_reflns_theta_max         36.23
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.7316
_exptl_absorpt_correction_T_min  0.4169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983), 4719 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         10919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                4609
_reflns_number_total             10919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6748.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208014
_cod_database_fobs_code          2208014