(1a<i>R</i>*,2<i>R</i>*,7<i>S</i>*,7a<i>S</i>*)-<i>rel</i>-3,6-Dimethoxy-2-methyl-1a,2,7,7a-tetrahydro-2,7-epoxy-1<i>H</i>-cyclopropa[<i>b</i>]naphthalene
Lough, Alan J.; Carlson, Emily; Tam, William; IUCrData 1 (2016) x160341–; doi:10.1107/S2414314616003412

data_1542726
_publ_section_title
;
 (1a<i>R</i>*,2<i>R</i>*,7<i>S</i>*,7a<i>S</i>*)-<i>rel</i>-3,6-Dimethoxy-2-methyl-1a,2,7,7a-tetrahydro-2,7-epoxy-1<i>H</i>-cyclopropa[<i>b</i>]naphthalene
;
_journal_coeditor_code           HB4021
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160341
_journal_paper_doi               10.1107/S2414314616003412
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H16 O3'
_chemical_formula_moiety         'C14 H16 O3'
_chemical_formula_sum            'C14 H16 O3'
_chemical_formula_weight         232.27
_chemical_name_systematic
(1a<i>R</i>*,2<i>R</i>*,7<i>S</i>*,7a<i>S</i>*)-<i>rel</i>-3,6-Dimethoxy-2-methyl-1a,2,7,7a-tetrahydro-2,7-epoxy-1<i>H</i>-cyclopropa[<i>b</i>]naphthalene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.089(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.401(2)
_cell_length_b                   6.9386(9)
_cell_length_c                   20.666(2)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.50
_cell_volume                     2333.8(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17093
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         1.986
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0431P)^2^+2.2112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1972
_reflns_number_total             2681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4021sup1.cif
_cod_data_source_block           I
_cod_database_code               1542726
_cod_database_fobs_code          1542726
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              63456
_shelx_res_checksum              7823