Absolute configuration of micromelin
Fun, Hoong-Kun; Siridechakorn, Ittipon; Laphookhieo, Surat; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o1706–o1707; doi:10.1107/S1600536811022720

data_2230671
_publ_section_title
;
 Absolute configuration of micromelin
;
_journal_coeditor_code           HB5904
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1706
_journal_page_last               o1707
_journal_paper_doi               10.1107/S1600536811022720
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 O6'
_chemical_formula_moiety         'C15 H12 O6'
_chemical_formula_sum            'C15 H12 O6'
_chemical_formula_weight         288.25
_chemical_melting_point_gt       491.0
_chemical_melting_point_lt       '492.2 (decompose)'
_chemical_name_common
;
Micromelin
;
_chemical_name_systematic
;
7-Methoxy-6-[(1<i>R</i>,2<i>R</i>,5<i>R</i>)-5-methyl-4-oxo-3,6-
dioxabicyclo[3.1.0]hexan-2-yl]-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 90.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7514(2)
_cell_length_b                   23.7537(8)
_cell_length_c                   8.0730(3)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.48
_cell_measurement_theta_min      1.86
_cell_volume                     1294.67(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            21511
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.128
_refine_ls_abs_structure_details 'Flack (1983), 2632 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                4392
_reflns_number_total             4392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5904.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230671
_cod_database_fobs_code          2230671