(2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
Schmidt, Ann-Christin; Iovkova, Lyuba; Hiersemann, Martin; IUCrData 6 (2021) x210951–; doi:10.1107/S2414314621009512

data_1564689
_publ_section_title
;
 (2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl
 benzoate
;
_journal_coeditor_code           HB4390
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x210951
_journal_paper_doi               10.1107/S2414314621009512
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C16 H20 O4'
_chemical_formula_moiety         'C16 H20 O4'
_chemical_formula_sum            'C16 H20 O4'
_chemical_formula_weight         276.32
_chemical_melting_point_gt       353
_chemical_melting_point_lt       356
_chemical_name_systematic
;
(2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1297(4)
_cell_length_b                   11.8232(6)
_cell_length_c                   15.7213(9)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      6.13
_cell_volume                     1511.12(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28627
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.530
_diffrn_reflns_theta_min         4.680
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS;Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.123
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1293 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                3054
_reflns_number_total             3078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4390sup1.cif
_cod_data_source_block           I
_cod_database_code               1564689
_shelx_hkl_checksum              2693
_shelx_res_checksum              99088
_cod_database_fobs_code 1564689