2-(4-Chlorophenyl)-6-methoxychroman-4-one
Jasinski, Jerry P.; Pek, Albert E.; Narayana, B.; Yathirajan, H. S.; Nayak, Prakash S.; Acta Crystallographica Section E 66 (2010) o2546–o2547; doi:10.1107/S1600536810035816

data_2227346
_publ_section_title
;
 2-(4-Chlorophenyl)-6-methoxychroman-4-one
;
_journal_coeditor_code           CV2754
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2546
_journal_page_last               o2547
_journal_paper_doi               10.1107/S1600536810035816
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H13 Cl O3'
_chemical_formula_moiety         'C16 H13 Cl O3'
_chemical_formula_sum            'C16 H13 Cl O3'
_chemical_formula_weight         288.71
_chemical_name_systematic
;
2-(4-Chlorophenyl)-6-methoxychroman-4-one
;
_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
_cell_angle_alpha                108.035(5)
_cell_angle_beta                 98.379(4)
_cell_angle_gamma                91.820(5)
_cell_formula_units_Z            2
_cell_length_a                   5.0188(3)
_cell_length_b                   12.0138(7)
_cell_length_c                   12.3708(7)
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1673
_cell_measurement_theta_min      4.4902
_cell_volume                     699.33(7)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur with a Ruby (Gemini Cu) detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4431
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         4.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.622
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.622
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                2318
_reflns_number_total             2733
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2754.cif
_cod_data_source_block           I
_cod_database_code               2227346
_cod_database_fobs_code          2227346