Crystal structure of dibromomethoxyseselin (DBMS), a photobiologically active pyranocoumarin
Bauri, A. K.; Foro, Sabine; Rahman, A. F. M. M.; Acta Crystallographica Section E 73 (2017) 774–776; doi:10.1107/S2056989017006132

data_2242186
_publ_section_title
;
 Crystal structure of dibromomethoxyseselin (DBMS), a photobiologically
 active pyranocoumarin
;
_journal_coeditor_code           LH5842
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              774
_journal_page_last               776
_journal_paper_doi               10.1107/S2056989017006132
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H14 Br2 O4'
_chemical_formula_moiety         'C15 H14 Br2 O4'
_chemical_formula_sum            'C15 H14 Br2 O4'
_chemical_formula_weight         418.08
_chemical_name_common            'Dibromo Methoxy Seselin (DBMS)'
_chemical_name_systematic
<i>rac</i>-(9<i>S</i>,10<i>R</i>)-3,9-Dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-<i>h</i>]chromen-2(8<i>H</i>)-one
_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
_cell_angle_alpha                105.34(2)
_cell_angle_beta                 90.450(10)
_cell_angle_gamma                103.38(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1190(10)
_cell_length_b                   8.5190(10)
_cell_length_c                   13.366(2)
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.56
_cell_volume                     758.4(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur single-crystal X-ray diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5172
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.356
_exptl_absorpt_correction_T_max  0.4234
_exptl_absorpt_correction_T_min  0.3642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2144
_reflns_number_total             2764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5842sup1.cif
_cod_data_source_block           I
_cod_database_code               2242186
_cod_database_fobs_code          2242186