Cinnamacrins A-C, cinnafragrin D, and cytostatic metabolites with alpha-glucosidase inhibitory activity from Cinnamosma macrocarpa.
Harinantenaina, Liva; Asakawa, Yoshinori; De Clercq, Erik; Journal of natural products 70 (2007) 277–282; doi:10.1021/np060435l

data_1505219
_publ_section_title
;
 Cinnamacrins A-C, cinnafragrin D, and cytostatic metabolites with
 alpha-glucosidase inhibitory activity from Cinnamosma macrocarpa.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              277
_journal_page_last               282
_journal_paper_doi               10.1021/np060435l
_journal_volume                  70
_journal_year                    2007
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C15 H22 O2 '
_chemical_formula_sum            'C15 H22 O2'
_chemical_formula_weight         234.339
_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           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6310(3)
_cell_length_b                   12.0490(5)
_cell_length_c                   14.5220(7)
_cell_measurement_temperature    298
_cell_volume                     1335.24(10)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00898
_diffrn_orient_matrix_UB_12      0.12210
_diffrn_orient_matrix_UB_13      -0.04643
_diffrn_orient_matrix_UB_21      -0.05362
_diffrn_orient_matrix_UB_22      0.02587
_diffrn_orient_matrix_UB_23      0.05766
_diffrn_orient_matrix_UB_31      0.05227
_diffrn_orient_matrix_UB_32      0.01251
_diffrn_orient_matrix_UB_33      0.04300
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1486
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Cylinder (Maslen, 1992)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -5(3)
_refine_ls_extinction_coef       0.20(2)
_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   1.174
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0576
_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^)+(0.1164P)^2^+0.0792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                1405
_reflns_number_total             1472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np060435lsi20060906_080056.cif
_cod_data_source_block           global
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_original_formula_sum        'C15 H22 O2 '
_cod_database_code               1505219