Crystal structure of (<i>R</i>)-6-fluoro-2-[(<i>S</i>)-oxiran-2-yl]chroman
Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre; Acta Crystallographica Section E 71 (2015) o552–o553; doi:10.1107/S205698901501261X

data_2240913
_publ_section_title
;
 Crystal structure of
 (<i>R</i>)-6-fluoro-2-[(<i>S</i>)-oxiran-2-yl]chroman
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o552
_journal_page_last               o553
_journal_paper_doi               10.1107/S205698901501261X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H11 F O2'
_chemical_formula_moiety         'C11 H11 F O2'
_chemical_formula_sum            'C11 H11 F O2'
_chemical_formula_weight         194.20
_chemical_name_systematic
;
(<i>R</i>)-6-Fluoro-2-[(<i>S</i>)-oxiran-2-yl]chroman
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.202(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3742(3)
_cell_length_b                   4.76845(12)
_cell_length_c                   11.0212(3)
_cell_measurement_reflns_used    7897
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.2629
_cell_measurement_theta_min      4.3956
_cell_volume                     449.35(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.2474
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14207
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.463
_diffrn_reflns_theta_min         4.398
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       needle
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details
;
crystal refined as an inversion twin (Flack, 2003)
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0529P)^2^+0.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1820
_reflns_number_total             1847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gk2636sup1.cif
_cod_data_source_block           I
_cod_database_code               2240913
_cod_database_fobs_code          2240913
_shelxl_version_number           2014/6