(4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Hydroxy-3-methoxy-5-methyl-5,6-epoxycyclohex-2-en-1-one
Tansuwan, Srinuan; Chanaprat, Porntana; Teerawatananond, Thapong; Muangsin, Nongnuj; Pornpakakul, Surachai; Acta Crystallographica Section E 66 (2010) o2263–; doi:10.1107/S1600536810030850

data_2227340
_publ_section_title
;
 (4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Hydroxy-3-methoxy-5-methyl-5,6-epoxycyclohex-2-en-1-one
;
_journal_coeditor_code           CV2746
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2263
_journal_paper_doi               10.1107/S1600536810030850
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H10 O4'
_chemical_formula_moiety         'C8 H10 O4'
_chemical_formula_sum            'C8 H10 O4'
_chemical_formula_weight         170.16
_chemical_name_systematic
;
(4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Hydroxy-3-methoxy-5-methyl-5,6-
epoxycyclohex-2-en-1-one
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.22080(10)
_cell_length_b                   7.5459(3)
_cell_length_c                   25.0802(8)
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.76
_cell_measurement_theta_min      2.82
_cell_volume                     798.80(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6038
_diffrn_reflns_theta_full        33.06
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1551
_reflns_number_total             1768
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2746.cif
_cod_data_source_block           I
_cod_database_code               2227340
_cod_database_fobs_code          2227340