4-Chloro-2-{[(<i>R</i>)-(3'<i>S</i>,8'<i>R</i>)-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl](phenyl)methyl}phenol
Guang-You Zhang; Wan-Hui Wang; Jian-Guo Chang; Jin-Yan Zhao; Xiang-Bo Wang; Acta Crystallographica Section E 62 (2006) o4078–o4079; doi:10.1107/S1600536806033125

data_2210429
_publ_section_title
4-Chloro-2-{[(<i>R</i>)-(3'<i>S</i>,8'<i>R</i>)-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl](phenyl)methyl}phenol
_journal_coeditor_code           XU2071
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4078
_journal_page_last               o4079
_journal_paper_doi               10.1107/S1600536806033125
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H20 Cl N O2'
_chemical_formula_moiety         'C23 H20 Cl N O2'
_chemical_formula_sum            'C23 H20 Cl N O2'
_chemical_formula_weight         377.85
_chemical_melting_point          531.5(5)
_chemical_name_systematic
;
4-Chloro-2-{[(R)-(3'S,8'R)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-
3-yl](phenyl)methyl}phenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5270(12)
_cell_length_b                   18.657(2)
_cell_length_c                   22.679(3)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      2.3
_cell_volume                     4031.1(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21356
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details 'Flack (1983), 3287 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.077
_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^)+(0.1469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.212
_refine_ls_wR_factor_ref         0.241
_reflns_number_gt                4295
_reflns_number_total             7508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2071.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '531-532' was changed to '531.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '531-532' was changed to '531.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4031.2(9)
_cod_database_code               2210429
_cod_database_fobs_code          2210429