Allyl 4-hydroxybenzoate
Herrera, Ana M.; Bernès, Sylvain; .; López, Delia; .; Acta Crystallographica Section E 59 (2003) o1522–o1524; doi:10.1107/S1600536803019962

data_2202614
_publ_section_title
;
 Allyl 4-hydroxybenzoate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1522
_journal_page_last               o1524
_journal_paper_doi               10.1107/S1600536803019962
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C10 H10 O3'
_chemical_formula_sum            'C10 H10 O3'
_chemical_formula_weight         178.18
_chemical_melting_point          370
_chemical_name_common            '4-Hydroxy allyl benzoate'
_chemical_name_systematic        '4-Hydroxy-benzoic acid allyl ester'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 108.450(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6682(12)
_cell_length_b                   13.2891(10)
_cell_length_c                   11.5196(10)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      4.70
_cell_volume                     1839.6(3)
_computing_cell_refinement       'XSCAnS 2.21 (Siemens, 1996)'
_computing_data_collection       'XSCAnS 2.21 (Siemens, 1996)'
_computing_data_reduction        'XSCAnS 2.21 (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL-Plus 5.10 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL-Plus 5.10 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL-Plus 5.10 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL-Plus 5.10 (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.172
_refine_ls_extinction_coef       0.0063(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0739P)^2^+0.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                1854
_reflns_number_total             3231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202614
_cod_database_fobs_code          2202614