(5a<i>S</i>,7<i>S</i>)-7-Isopropenyl-3-methyl-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-1-one
Hua, Duy H.; Chen, Yi; Robinson, Paul D.; Meyers, Cal Y.; Acta Crystallographica Section C 53 (1997) 1995–1997; doi:10.1107/S0108270197011220

data_2006813
_publ_section_title
(5a<i>S</i>,7<i>S</i>)-7-Isopropenyl-3-methyl-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-1-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1995
_journal_page_last               1997
_journal_paper_doi               10.1107/S0108270197011220
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H18 O3'
_chemical_formula_sum            'C16 H18 O3'
_chemical_formula_weight         258.32
_chemical_name_systematic
;
(5aS,7S)-7-Isopropenyl-3-methyl-1H-5a,6,7,8,9-pentahydro-1-
oxopyrano[4,3-b][1]benzopyran
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.074(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3743(9)
_cell_length_b                   6.6684(7)
_cell_length_c                   14.1803(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      12.62
_cell_volume                     694.58(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction
;
TEXSAN PROCESS  (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
;
TEXSAN, SHELXL93 and PLATON (Spek, 1990)
;
_computing_structure_refinement  'TEXSAN LS and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985) and TRACOR (Beurskens,
Gould, Slot & Bosman, 1987) in TEXSAN
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w (rate 3\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1870
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.141
_refine_ls_abs_structure_details
;
from the known configuration of the (S)-aldehyde substrate.
[Flack (1983) parameter = -1(2).]
;
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_obs          .0378
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1151
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                945
_reflns_number_total             1740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1352.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006813