(3<i>RS</i>,1<i>S</i><i>R</i>)-3-Bromo-3-(1-phenylpropyl)chroman-2,4-dione
Schollmeyer, Dieter; Bernd Kammerer; Christian Peifer; Stefan Laufer; Acta Crystallographica Section E 61 (2005) o868–o869; doi:10.1107/S1600536805006124

data_2205561
_publ_section_title
;
 (3<i>RS</i>,1<i>S</i><i>R</i>)-3-Bromo-3-(1-phenylpropyl)chroman-2,4-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o868
_journal_page_last               o869
_journal_paper_doi               10.1107/S1600536805006124
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H15 Br O3'
_chemical_formula_moiety         'C18 H15 Br O3'
_chemical_formula_sum            'C18 H15 Br O3'
_chemical_formula_weight         359.21
_chemical_name_systematic
;
(3RS,1SR)-3-Bromo-3-(1-phenylpropyl)chroman-2,4-dione
;
_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                91.154(12)
_cell_angle_beta                 90.796(18)
_cell_angle_gamma                103.908(14)
_cell_formula_units_Z            2
_cell_length_a                   6.2769(16)
_cell_length_b                   8.6095(10)
_cell_length_c                   14.775(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71
_cell_measurement_theta_min      60
_cell_volume                     774.7(3)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'CORINC (Dr\"ager et al., 1971)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3234
_diffrn_reflns_theta_full        73.11
_diffrn_reflns_theta_max         73.11
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa; 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0656P)^2^+0.3708P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1115
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2812
_reflns_number_total             3109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6484.cif
_cod_data_source_block           I
_cod_database_code               2205561