3,5,7-Trimethoxyphenanthrene-1,4-dione: A new biologically relevant natural phenanthrenequinone derivative from Dioscorea prazeri and studies on its single X-ray crystallographic behavior, molecular docking and other physico-chemical properties
Brahmachari, Goutam; Das, Satipada; Biswas, Maya; Kumar, Abhishek; Srivastava, Ambrish Kumar; Misra, Neeraj; RSC Adv.  (2016) –; doi:10.1039/C5RA21490D

data_7223822
_publ_section_title
;
 3,5,7-Trimethoxyphenanthrene-1,4-dione: A new biologically relevant
 natural phenanthrenequinone derivative from Dioscorea prazeri and studies
 on its single X-ray crystallographic behavior, molecular docking and
 other physico-chemical properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA21490D
_journal_year                    2016
_chemical_formula_moiety         'C18 H15 Cl3 O5'
_chemical_formula_sum            'C18 H15 Cl3 O5'
_chemical_formula_weight         417.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.908(2)
_cell_angle_beta                 96.316(2)
_cell_angle_gamma                103.939(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0645(3)
_cell_length_b                   8.5088(4)
_cell_length_c                   16.3254(7)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      1.27
_cell_volume                     929.77(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'GIS (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26240
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0908P)^2^+0.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                2832
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra21490d1.cif
_cod_data_source_block           vbchem026a_0m_b
_cod_database_code               7223822