9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[<i>c</i>]chromene-3,2'-[1,3]dioxolane]
Ayswariya, I.; Rajalakshmi, P.; Krishnakumar, R.V.; Srinivasan, N.; IUCrData 2 (2017) x170045–; doi:10.1107/S2414314617000451

data_1545057
_publ_section_title
;
 9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[<i>c</i>]chromene-3,2'-[1,3]dioxolane]
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170045
_journal_paper_doi               10.1107/S2414314617000451
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H15 F O3'
_chemical_formula_moiety         'C15 H15 F O3'
_chemical_formula_sum            'C15 H15 F O3'
_chemical_formula_weight         262.28
_chemical_name_systematic
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9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[<i>c</i>]chromene-3,2'-[1,3]dioxolane]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.088(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0373(4)
_cell_length_b                   20.7068(14)
_cell_length_c                   8.4725(6)
_cell_measurement_reflns_used    2803
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      0.980
_cell_volume                     1233.79(14)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2013/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2013/1 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.599
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.0044(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2013/1 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0413P)^2^+0.5912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1702
_reflns_number_total             2802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4019sup1.cif
_cod_data_source_block           I
_cod_database_code               1545057
_cod_database_fobs_code          1545057
_shelx_hkl_checksum              33937
_shelx_res_checksum              85802