Supramolecular networks in (9-fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its 9-chloro analogue at 100K
Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim; Acta Crystallographica Section C 68 (2012) o288–o293; doi:10.1107/S0108270112025620

data_2018572
_publ_section_title
;
 Supramolecular networks in
 (9-fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its
 9-chloro analogue at 100K
;
_journal_coeditor_code           KU3066
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o288
_journal_page_last               o293
_journal_paper_doi               10.1107/S0108270112025620
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H8 Cl N O3'
_chemical_formula_moiety         'C11 H8 Cl N O3'
_chemical_formula_sum            'C11 H8 Cl N O3'
_chemical_formula_weight         237.63
_chemical_name_systematic
;
(9-Chloro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.7640(10)
_cell_angle_beta                 97.6100(10)
_cell_angle_gamma                94.0130(10)
_cell_formula_units_Z            12
_cell_length_a                   9.43060(10)
_cell_length_b                   14.8892(2)
_cell_length_c                   21.4949(2)
_cell_measurement_reflns_used    17629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.70
_cell_measurement_theta_min      2
_cell_volume                     2944.13(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            69911
_diffrn_reflns_theta_full        32.70
_diffrn_reflns_theta_max         32.70
_diffrn_reflns_theta_min         0.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         21416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+1.7339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                17626
_reflns_number_total             21416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3066.cif
_cod_data_source_block           II
_cod_original_cell_volume        2944.12(6)
_cod_database_code               2018572